4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile

C16H20N2O — CID 62403502

IUPAC4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
SMILESCC1CCCN(C(=O)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H20N2O/c1-13-3-2-9-18(10-8-13)16(19)11-14-4-6-15(12-17)7-5-14/h4-7,13H,2-3,8-11H2,1H3
InChIKeyNPJIBDHDIFFFMJ-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.75
Rot. Bonds2

About 4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile

4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile (PubChem CID 62403502) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
PubChem CID62403502
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
SMILESCC1CCCN(C(=O)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H20N2O/c1-13-3-2-9-18(10-8-13)16(19)11-14-4-6-15(12-17)7-5-14/h4-7,13H,2-3,8-11H2,1H3
InChIKeyNPJIBDHDIFFFMJ-UHFFFAOYSA-N
XLogP2.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268
4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115871753
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
2-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110465876
4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile
CID 94104022
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2380096
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile
CID 107223052
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
2-(4-bromophenyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 875891
4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 98517425

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile (CID 62403502) is 4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile is CC1CCCN(C(=O)Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile?
The InChIKey is NPJIBDHDIFFFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-13-3-2-9-18(10-8-13)16(19)11-14-4-6-15(12-17)7-5-14/h4-7,13H,2-3,8-11H2,1H3.
What are the key properties of 4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile?
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 62403502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).