EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0072273

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0072273


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


InChI Key	FWSHXIWSIVMIHW-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)C(NC(=O)N)c1ccc(cc1)N(C)C
InChI	InChI=1S/C18H24N4O/c1-21(2)15-9-5-13(6-10-15)17(20-18(19)23)14-7-11-16(12-8-14)22(3)4/h5-12,17H,1-4H3,(H3,19,20,23)

InChI Key

FWSHXIWSIVMIHW-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(cc1)C(NC(=O)N)c1ccc(cc1)N(C)C

InChI

InChI=1S/C18H24N4O/c1-21(2)15-9-5-13(6-10-15)17(20-18(19)23)14-7-11-16(12-8-14)22(3)4/h5-12,17H,1-4H3,(H3,19,20,23)

Property Name	Value
Molecular Formula	C18H24N4O1
Molecular Weight	312.2
AlogP	2.99
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	62.59
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H24N4O1

Molecular Weight

312.2

AlogP

2.99

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

62.59

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	71173-72-3
NORMAN SUSDAT
PubChem	117041
ChemSpider	100363.0

Resources

Reference

CAS NUMBER

71173-72-3

NORMAN SUSDAT

PubChem

117041

ChemSpider

100363.0


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).

[BIS[4-(DIMETHYLAMINO)PHENYL]METHYL]UREA

Structure

Physicochemical Descriptors

Cross References