EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5JKN1A3T8A
EPA CompTox	DTXSID30192740

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5JKN1A3T8A

EPA CompTox

DTXSID30192740


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


InChI Key	AUXZEVXPRCVGAO-UHFFFAOYSA-N
Smiles	NC(=O)C1(CC[NH2+]CC1)[NH+]1CCCCC1
InChI	InChI=1S/C11H21N3O/c12-10(15)11(4-6-13-7-5-11)14-8-2-1-3-9-14/h13H,1-9H2,(H2,12,15)

InChI Key

AUXZEVXPRCVGAO-UHFFFAOYSA-N

Smiles

NC(=O)C1(CC[NH2+]CC1)[NH+]1CCCCC1

InChI

InChI=1S/C11H21N3O/c12-10(15)11(4-6-13-7-5-11)14-8-2-1-3-9-14/h13H,1-9H2,(H2,12,15)

Property Name	Value
Molecular Formula	C11H21N3O1
Molecular Weight	211.17
AlogP	1.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	59.35
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H21N3O1

Molecular Weight

211.17

AlogP

1.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

59.35

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	39633-82-4
NORMAN SUSDAT
FDA SRS	5JKN1A3T8A
PubChem	96486
ChemSpider	87104.0

Resources

Reference

CAS NUMBER

39633-82-4

NORMAN SUSDAT

FDA SRS

5JKN1A3T8A

PubChem

96486

ChemSpider

87104.0


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).

(1,4'-BIPIPERIDINE)-4'-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References