N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide

C21H26N4O2 — CID 46333160

IUPACN-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide
SMILESCc1ccc(CN(CC(=O)N2CCNCC2)C(=O)c2cccnc2)cc1C
InChIInChI=1S/C21H26N4O2/c1-16-5-6-18(12-17(16)2)14-25(21(27)19-4-3-7-23-13-19)15-20(26)24-10-8-22-9-11-24/h3-7,12-13,22H,8-11,14-15H2,1-2H3
InChIKeyLEWUKHUQGKOAOV-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.77
Rot. Bonds5

About N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide

N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 46333160) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide
PubChem CID46333160
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide
SMILESCc1ccc(CN(CC(=O)N2CCNCC2)C(=O)c2cccnc2)cc1C
InChIInChI=1S/C21H26N4O2/c1-16-5-6-18(12-17(16)2)14-25(21(27)19-4-3-7-23-13-19)15-20(26)24-10-8-22-9-11-24/h3-7,12-13,22H,8-11,14-15H2,1-2H3
InChIKeyLEWUKHUQGKOAOV-UHFFFAOYSA-N
XLogP1.77
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018544
3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333110
N-(3-oxo-3-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 28709234
3-(dimethylamino)-N-[(3-ethoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 20934294
N-[(4-bromophenyl)methyl]-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 20934292
N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058528
3-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058449
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride
CID 173325974
4-acetamido-N-[(3-ethoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333123
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113163569
N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058513
4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058429

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide (CID 46333160) is N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide is Cc1ccc(CN(CC(=O)N2CCNCC2)C(=O)c2cccnc2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is LEWUKHUQGKOAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-16-5-6-18(12-17(16)2)14-25(21(27)19-4-3-7-23-13-19)15-20(26)24-10-8-22-9-11-24/h3-7,12-13,22H,8-11,14-15H2,1-2H3.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide?
N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46333160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).