4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile

C21H24N4O — CID 129343587

IUPAC4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile
SMILESCN(Cc1ccccn1)[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H24N4O/c1-24(16-19-5-2-3-12-23-19)20-6-4-13-25(14-11-20)21(26)18-9-7-17(15-22)8-10-18/h2-3,5,7-10,12,20H,4,6,11,13-14,16H2,1H3/t20-/m0/s1
InChIKeyXAWURWVEFXDUHO-FQEVSTJZSA-N
MW348.45 g/mol
LogP3.08
Rot. Bonds4

About 4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile

4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile (PubChem CID 129343587) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile
PubChem CID129343587
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile
SMILESCN(Cc1ccccn1)[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H24N4O/c1-24(16-19-5-2-3-12-23-19)20-6-4-13-25(14-11-20)21(26)18-9-7-17(15-22)8-10-18/h2-3,5,7-10,12,20H,4,6,11,13-14,16H2,1H3/t20-/m0/s1
InChIKeyXAWURWVEFXDUHO-FQEVSTJZSA-N
XLogP3.08
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 129474241
1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129473864
1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129005727
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 129477768
(5-chlorofuran-2-yl)-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]methanone
CID 129473994
(3-methyl-1,2-oxazol-5-yl)-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]methanone
CID 128967603
(6-methoxypyridazin-3-yl)-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]methanone
CID 128996392
(4R)-N-cyclopent-3-en-1-yl-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carboxamide
CID 129331309
(2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]propan-1-one
CID 129341190
4-[(3R)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]benzonitrile
CID 97155832
2-methyl-1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-2-morpholin-4-ylpropan-1-one
CID 126815007

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile (CID 129343587) is 4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile is CN(Cc1ccccn1)[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile?
The InChIKey is XAWURWVEFXDUHO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N4O/c1-24(16-19-5-2-3-12-23-19)20-6-4-13-25(14-11-20)21(26)18-9-7-17(15-22)8-10-18/h2-3,5,7-10,12,20H,4,6,11,13-14,16H2,1H3/t20-/m0/s1.
What are the key properties of 4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile?
4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile has a molecular weight of 348.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 129343587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).