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

C16H20N2O — CID 63622996

IUPAC4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile
SMILESCC1CCCN(CC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H20N2O/c1-13-3-2-9-18(10-8-13)12-16(19)15-6-4-14(11-17)5-7-15/h4-7,13H,2-3,8-10,12H2,1H3
InChIKeyYOOSSUDOFYTVPV-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.86
Rot. Bonds3

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

4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile (PubChem CID 63622996) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile
PubChem CID63622996
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile
SMILESCC1CCCN(CC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H20N2O/c1-13-3-2-9-18(10-8-13)12-16(19)15-6-4-14(11-17)5-7-15/h4-7,13H,2-3,8-10,12H2,1H3
InChIKeyYOOSSUDOFYTVPV-UHFFFAOYSA-N
XLogP2.86
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile
CID 59000971
1-[2-(4-cyanophenyl)-2-oxoethyl]piperidine-4-carboxamide
CID 43228110
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile
CID 61445688
4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]acetyl]benzonitrile
CID 107228070
4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile
CID 62973437
4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile
CID 54885976
4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]benzonitrile
CID 62025688
1-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 5043058
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
2-(4-methylazepan-1-yl)-1-(2-methylphenyl)ethanone
CID 63622437
2-(3-methylpiperidin-1-yl)-1-(4-phenylphenyl)ethanone
CID 82051048
1-(2-fluorophenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63623184

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile (CID 63622996) is 4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile is CC1CCCN(CC(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile?
The InChIKey is YOOSSUDOFYTVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-13-3-2-9-18(10-8-13)12-16(19)15-6-4-14(11-17)5-7-15/h4-7,13H,2-3,8-10,12H2,1H3.
What are the key properties of 4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile?
4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 63622996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).