3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile

C19H20N4O — CID 109196849

IUPAC3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccc(C(=O)N3CCCCCC3)nc2)c1
InChIInChI=1S/C19H20N4O/c20-13-15-6-5-7-16(12-15)22-17-8-9-18(21-14-17)19(24)23-10-3-1-2-4-11-23/h5-9,12,14,22H,1-4,10-11H2
InChIKeyNSLUISTXTRSTEG-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.71
Rot. Bonds3

About 3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile

3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile (PubChem CID 109196849) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile
PubChem CID109196849
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccc(C(=O)N3CCCCCC3)nc2)c1
InChIInChI=1S/C19H20N4O/c20-13-15-6-5-7-16(12-15)22-17-8-9-18(21-14-17)19(24)23-10-3-1-2-4-11-23/h5-9,12,14,22H,1-4,10-11H2
InChIKeyNSLUISTXTRSTEG-UHFFFAOYSA-N
XLogP3.71
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[6-(3-methylpiperidine-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109196414
azepan-1-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109196797
(5-anilino-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 109181859
piperidin-1-yl-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methanone
CID 109182660
[5-(3,4-dichloroanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181948
[5-(2,6-difluoroanilino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182712
3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 112852979
azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
CID 109196821
N-[4-[[6-(piperidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109182665
5-(3-cyanoanilino)-N-(2,6-dimethylphenyl)pyridine-2-carboxamide
CID 109198246
5-(3-cyanoanilino)-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109197351
[5-(4-bromo-3-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181936

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile?
The IUPAC name of 3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile (CID 109196849) is 3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile is N#Cc1cccc(Nc2ccc(C(=O)N3CCCCCC3)nc2)c1.
What is the InChIKey of 3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile?
The InChIKey is NSLUISTXTRSTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c20-13-15-6-5-7-16(12-15)22-17-8-9-18(21-14-17)19(24)23-10-3-1-2-4-11-23/h5-9,12,14,22H,1-4,10-11H2.
What are the key properties of 3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile?
3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile has a molecular weight of 320.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 109196849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).