3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile

C15H19N3O — CID 55153048

IUPAC3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)C1CCCCNC1=O
InChIInChI=1S/C15H19N3O/c1-18(14-7-2-3-8-17-15(14)19)11-13-6-4-5-12(9-13)10-16/h4-6,9,14H,2-3,7-8,11H2,1H3,(H,17,19)
InChIKeyRTXAHYFFSGVJBK-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.66
Rot. Bonds3

About 3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile

3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile (PubChem CID 55153048) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile
PubChem CID55153048
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)C1CCCCNC1=O
InChIInChI=1S/C15H19N3O/c1-18(14-7-2-3-8-17-15(14)19)11-13-6-4-5-12(9-13)10-16/h4-6,9,14H,2-3,7-8,11H2,1H3,(H,17,19)
InChIKeyRTXAHYFFSGVJBK-UHFFFAOYSA-N
XLogP1.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 55148231
1-methyl-6-[[methyl-(2-oxoazepan-3-yl)amino]methyl]-3,4-dihydroquinolin-2-one
CID 154805037
N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide
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3-[[(2-hydroxycyclopentyl)-methylamino]methyl]benzonitrile
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3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
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(2R)-N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 104900946
3-[2-iodoethyl(methyl)amino]azepan-2-one
CID 131019285
3-[[(3-aminocyclopentyl)-methylamino]methyl]benzonitrile
CID 79469055
3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79707092
3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 62545532
4-chloro-N-[(3-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
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3-[(3-methylphenyl)methyl]azepan-2-one
CID 104679648

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile (CID 55153048) is 3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)C1CCCCNC1=O.
What is the InChIKey of 3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
The InChIKey is RTXAHYFFSGVJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-18(14-7-2-3-8-17-15(14)19)11-13-6-4-5-12(9-13)10-16/h4-6,9,14H,2-3,7-8,11H2,1H3,(H,17,19).
What are the key properties of 3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile has a molecular weight of 257.34 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(2-oxoazepan-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 55153048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).