N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide

C21H24N4O — CID 121108885

IUPACN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1C
InChIInChI=1S/C21H24N4O/c1-15-5-6-18(12-16(15)2)21(26)24-14-17-7-10-25(11-8-17)20-19(13-22)4-3-9-23-20/h3-6,9,12,17H,7-8,10-11,14H2,1-2H3,(H,24,26)
InChIKeyQRMUUGTWKGFROT-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.22
Rot. Bonds4

About N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 121108885) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
PubChem CID121108885
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1C
InChIInChI=1S/C21H24N4O/c1-15-5-6-18(12-16(15)2)21(26)24-14-17-7-10-25(11-8-17)20-19(13-22)4-3-9-23-20/h3-6,9,12,17H,7-8,10-11,14H2,1-2H3,(H,24,26)
InChIKeyQRMUUGTWKGFROT-UHFFFAOYSA-N
XLogP3.22
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121109874
1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 121108998
3-bromo-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]benzamide
CID 121108956
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(dimethylamino)benzamide
CID 72716920
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]oxamide
CID 73167597
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N-ethyloxamide
CID 121107725
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 131912368
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]cyclobutanecarboxamide
CID 121108857
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide
CID 121108934
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-1-benzofuran-2-carboxamide
CID 72716918
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2-(4-ethoxyphenyl)acetamide
CID 121108927
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 121107789

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide (CID 121108885) is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1C.
What is the InChIKey of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide?
The InChIKey is QRMUUGTWKGFROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15-5-6-18(12-16(15)2)21(26)24-14-17-7-10-25(11-8-17)20-19(13-22)4-3-9-23-20/h3-6,9,12,17H,7-8,10-11,14H2,1-2H3,(H,24,26).
What are the key properties of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide?
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 348.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 121108885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).