4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile

C14H17N3O — CID 43688015

IUPAC4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCCCNC2=O)cc1
InChIInChI=1S/C14H17N3O/c15-9-11-4-6-12(7-5-11)10-17-13-3-1-2-8-16-14(13)18/h4-7,13,17H,1-3,8,10H2,(H,16,18)
InChIKeyCYXGBVXHWBFJOC-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.32
Rot. Bonds3

About 4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile

4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile (PubChem CID 43688015) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
PubChem CID43688015
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCCCNC2=O)cc1
InChIInChI=1S/C14H17N3O/c15-9-11-4-6-12(7-5-11)10-17-13-3-1-2-8-16-14(13)18/h4-7,13,17H,1-3,8,10H2,(H,16,18)
InChIKeyCYXGBVXHWBFJOC-UHFFFAOYSA-N
XLogP1.32
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[(4-butoxyphenyl)methylamino]azepan-2-one
CID 43687950
3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 107037888
2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile
CID 114012119
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
(3S)-3-[[4-(trifluoromethoxy)phenyl]methylamino]azepan-2-one
CID 93043985
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
CID 55086968
3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one
CID 43782037
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one
CID 11267874
3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one
CID 11371753
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
CID 79831658

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile (CID 43688015) is 4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNC2CCCCNC2=O)cc1.
What is the InChIKey of 4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
The InChIKey is CYXGBVXHWBFJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c15-9-11-4-6-12(7-5-11)10-17-13-3-1-2-8-16-14(13)18/h4-7,13,17H,1-3,8,10H2,(H,16,18).
What are the key properties of 4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile?
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 43688015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).