EcoDrugPlus


Synonyms	Dibenzepin hcl Dibenzepin hydrochloride HF 1927 HF-1927 NSC-169412 Noveril
Status
Molecule Category	Salt-form
UNII	JLN0273S4Z
EPA CompTox	DTXSID5048421

Synonyms

Dibenzepin hcl

Dibenzepin hydrochloride

HF 1927

HF-1927

NSC-169412

Noveril

Status

Molecule Category

Salt-form

UNII

JLN0273S4Z

EPA CompTox

DTXSID5048421


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	RJPZIQRLRMWPRF-UHFFFAOYSA-N
Smiles	CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.Cl
InChI	InChI=1S/C18H21N3O.ClH/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22;/h4-11H,12-13H2,1-3H3;1H

InChI Key

RJPZIQRLRMWPRF-UHFFFAOYSA-N

Smiles

CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.Cl

InChI

InChI=1S/C18H21N3O.ClH/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22;/h4-11H,12-13H2,1-3H3;1H

Property Name	Value
Molecular Formula	C18H22ClN3O
Molecular Weight	331.85
AlogP	2.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	26.79
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H22ClN3O

Molecular Weight

331.85

AlogP

2.98

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

26.79

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

22.0

Resources	Reference
ChEBI	31476
ChEMBL	CHEMBL2104287
FDA SRS	JLN0273S4Z
PubChem	443945
SureChEMBL	SCHEMBL668219

Resources

Reference

ChEBI

ChEMBL

FDA SRS

PubChem

SureChEMBL


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

DIBENZEPIN HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References