N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide

C16H21N3O — CID 63625203

IUPACN-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC2CCN(CC#N)CC2)c1
InChIInChI=1S/C16H21N3O/c1-12-9-13(2)11-14(10-12)16(20)18-15-3-6-19(7-4-15)8-5-17/h9-11,15H,3-4,6-8H2,1-2H3,(H,18,20)
InChIKeyGWDIQHATKMXPNW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.02
Rot. Bonds3

About N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide

N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide (PubChem CID 63625203) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide
PubChem CID63625203
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC2CCN(CC#N)CC2)c1
InChIInChI=1S/C16H21N3O/c1-12-9-13(2)11-14(10-12)16(20)18-15-3-6-19(7-4-15)8-5-17/h9-11,15H,3-4,6-8H2,1-2H3,(H,18,20)
InChIKeyGWDIQHATKMXPNW-UHFFFAOYSA-N
XLogP2.02
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbenzamide
CID 115694687
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]-4-iodobenzamide
CID 63627664
3,5-dimethyl-N-(1-prop-2-enylpiperidin-4-yl)benzamide
CID 75538560
N-[1-(cyanomethyl)piperidin-4-yl]-3-fluorobenzamide
CID 63625901
N-[1-(cyanomethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide
CID 63626427
N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dihydroxybenzamide
CID 103890464
N-[1-(cyanomethyl)piperidin-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 63627481
N-[1-(cyanomethyl)piperidin-4-yl]-3-methylpyridine-2-carboxamide
CID 63627666
1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea
CID 78948240
3,5-dimethyl-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzamide
CID 51093731

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide?
The IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide (CID 63625203) is N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC2CCN(CC#N)CC2)c1.
What is the InChIKey of N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide?
The InChIKey is GWDIQHATKMXPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-9-13(2)11-14(10-12)16(20)18-15-3-6-19(7-4-15)8-5-17/h9-11,15H,3-4,6-8H2,1-2H3,(H,18,20).
What are the key properties of N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide?
N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide has a molecular weight of 271.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)piperidin-4-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 63625203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).