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

C21H24N4O3 — CID 121108934

IUPACN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)c1OC
InChIInChI=1S/C21H24N4O3/c1-27-18-7-3-6-17(19(18)28-2)21(26)24-14-15-8-11-25(12-9-15)20-16(13-22)5-4-10-23-20/h3-7,10,15H,8-9,11-12,14H2,1-2H3,(H,24,26)
InChIKeyDAGSNHREDWRKDO-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.62
Rot. Bonds6

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

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide (PubChem CID 121108934) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide
PubChem CID121108934
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)c1OC
InChIInChI=1S/C21H24N4O3/c1-27-18-7-3-6-17(19(18)28-2)21(26)24-14-15-8-11-25(12-9-15)20-16(13-22)5-4-10-23-20/h3-7,10,15H,8-9,11-12,14H2,1-2H3,(H,24,26)
InChIKeyDAGSNHREDWRKDO-UHFFFAOYSA-N
XLogP2.62
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121108885
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]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]-N'-(3,4-dimethoxyphenyl)oxamide
CID 121107789
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]cyclobutanecarboxamide
CID 121108857
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2-methoxybenzenesulfonamide
CID 72716897
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-ethoxyphenyl)oxamide
CID 72716890
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]-1-benzofuran-2-carboxamide
CID 72716918

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide (CID 121108934) is N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)c1OC.
What is the InChIKey of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide?
The InChIKey is DAGSNHREDWRKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-27-18-7-3-6-17(19(18)28-2)21(26)24-14-15-8-11-25(12-9-15)20-16(13-22)5-4-10-23-20/h3-7,10,15H,8-9,11-12,14H2,1-2H3,(H,24,26).
What are the key properties of N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide?
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide has a molecular weight of 380.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 121108934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).