4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile

C17H21N3O — CID 133466358

IUPAC4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NC1CCN(C2CC2)CC1
InChIInChI=1S/C17H21N3O/c1-12(21)16-5-2-13(11-18)10-17(16)19-14-6-8-20(9-7-14)15-3-4-15/h2,5,10,14-15,19H,3-4,6-9H2,1H3
InChIKeyMMCCVEKDJHKPSW-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.80
Rot. Bonds4

About 4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile

4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile (PubChem CID 133466358) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile
PubChem CID133466358
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NC1CCN(C2CC2)CC1
InChIInChI=1S/C17H21N3O/c1-12(21)16-5-2-13(11-18)10-17(16)19-14-6-8-20(9-7-14)15-3-4-15/h2,5,10,14-15,19H,3-4,6-9H2,1H3
InChIKeyMMCCVEKDJHKPSW-UHFFFAOYSA-N
XLogP2.80
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 133466162
4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile
CID 133456130
4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile
CID 133458319
4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile
CID 133457838
3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide
CID 133458221
5-cyano-2-(cyclopentylamino)benzoic acid
CID 22467532
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]methanesulfonamide
CID 133466308
4-methyl-3-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 62105197
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
CID 133456756
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile (CID 133466358) is 4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile is CC(=O)c1ccc(C#N)cc1NC1CCN(C2CC2)CC1.
What is the InChIKey of 4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is MMCCVEKDJHKPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12(21)16-5-2-13(11-18)10-17(16)19-14-6-8-20(9-7-14)15-3-4-15/h2,5,10,14-15,19H,3-4,6-9H2,1H3.
What are the key properties of 4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile?
4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 283.38 g/mol, XLogP of 2.80, 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-cyclopropylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 133466358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).