4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile

C16H21N3O — CID 133456182

IUPAC4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCN1CCCCC1
InChIInChI=1S/C16H21N3O/c1-13(20)15-6-5-14(12-17)11-16(15)18-7-10-19-8-3-2-4-9-19/h5-6,11,18H,2-4,7-10H2,1H3
InChIKeyJVCIHYVPTGEDRM-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.66
Rot. Bonds5

About 4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile

4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile (PubChem CID 133456182) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
PubChem CID133456182
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCN1CCCCC1
InChIInChI=1S/C16H21N3O/c1-13(20)15-6-5-14(12-17)11-16(15)18-7-10-19-8-3-2-4-9-19/h5-6,11,18H,2-4,7-10H2,1H3
InChIKeyJVCIHYVPTGEDRM-UHFFFAOYSA-N
XLogP2.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile
CID 133466059
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
CID 75452823
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950
4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile
CID 133457450
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile
CID 133456219
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile?
The IUPAC name of 4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile (CID 133456182) is 4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile.
What is the SMILES notation for 4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile?
The canonical SMILES for 4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile is CC(=O)c1ccc(C#N)cc1NCCN1CCCCC1.
What is the InChIKey of 4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile?
The InChIKey is JVCIHYVPTGEDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13(20)15-6-5-14(12-17)11-16(15)18-7-10-19-8-3-2-4-9-19/h5-6,11,18H,2-4,7-10H2,1H3.
What are the key properties of 4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile?
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile is sourced from PubChem (CID 133456182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).