4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile

C16H21N3O — CID 133457890

IUPAC4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCC1CCCN(C)C1
InChIInChI=1S/C16H21N3O/c1-12(20)15-6-5-13(9-17)8-16(15)18-10-14-4-3-7-19(2)11-14/h5-6,8,14,18H,3-4,7,10-11H2,1-2H3
InChIKeyBAZNISPWKGLXRT-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.51
Rot. Bonds4

About 4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile

4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile (PubChem CID 133457890) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
PubChem CID133457890
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCC1CCCN(C)C1
InChIInChI=1S/C16H21N3O/c1-12(20)15-6-5-13(9-17)8-16(15)18-10-14-4-3-7-19(2)11-14/h5-6,8,14,18H,3-4,7,10-11H2,1-2H3
InChIKeyBAZNISPWKGLXRT-UHFFFAOYSA-N
XLogP2.51
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
CID 82798004
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 133456598
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 133466162
N,2-dimethyl-3-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62658463
4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
CID 75452823
4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 62710632
4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile
CID 133466358

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile (CID 133457890) is 4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1NCC1CCCN(C)C1.
What is the InChIKey of 4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The InChIKey is BAZNISPWKGLXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12(20)15-6-5-13(9-17)8-16(15)18-10-14-4-3-7-19(2)11-14/h5-6,8,14,18H,3-4,7,10-11H2,1-2H3.
What are the key properties of 4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 133457890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).