4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide

C15H18ClN3O — CID 115694687

IUPAC4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCN(CC#N)CC2)ccc1Cl
InChIInChI=1S/C15H18ClN3O/c1-11-10-12(2-3-14(11)16)15(20)18-13-4-7-19(8-5-13)9-6-17/h2-3,10,13H,4-5,7-9H2,1H3,(H,18,20)
InChIKeyIOSNAQXDMBUFMH-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.37
Rot. Bonds3

About 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide

4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide (PubChem CID 115694687) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide
PubChem CID115694687
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCN(CC#N)CC2)ccc1Cl
InChIInChI=1S/C15H18ClN3O/c1-11-10-12(2-3-14(11)16)15(20)18-13-4-7-19(8-5-13)9-6-17/h2-3,10,13H,4-5,7-9H2,1H3,(H,18,20)
InChIKeyIOSNAQXDMBUFMH-UHFFFAOYSA-N
XLogP2.37
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(cyanomethyl)piperidin-4-yl]-4-fluoro-3-methylbenzamide
CID 63625209
N-[1-(cyanomethyl)piperidin-4-yl]-3,4-dihydroxybenzamide
CID 103956985
N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide
CID 63625203
N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627664
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
N-[1-(cyanomethyl)piperidin-4-yl]-3-fluorobenzamide
CID 63625901
N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide
CID 63626427
N-(1-ethylpiperidin-4-yl)-3,4-dimethylbenzamide
CID 17249701
4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide
CID 82772011
N-[1-(cyanomethyl)piperidin-4-yl]-3-methylpyridine-2-carboxamide
CID 63627666
4-amino-N-(1-ethylpiperidin-4-yl)-3-methylbenzamide
CID 54915908
N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dihydroxybenzamide
CID 103890464

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide?
The IUPAC name of 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide (CID 115694687) is 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide?
The canonical SMILES for 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide is Cc1cc(C(=O)NC2CCN(CC#N)CC2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide?
The InChIKey is IOSNAQXDMBUFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-11-10-12(2-3-14(11)16)15(20)18-13-4-7-19(8-5-13)9-6-17/h2-3,10,13H,4-5,7-9H2,1H3,(H,18,20).
What are the key properties of 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide?
4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide has a molecular weight of 291.78 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide is sourced from PubChem (CID 115694687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).