1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one

C21H31N3O2 — CID 70769668

IUPAC1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)C(C)CN3CCCC3)CC2=O)cc1C
InChIInChI=1S/C21H31N3O2/c1-16-6-7-19(12-17(16)2)14-23-10-11-24(15-20(23)25)21(26)18(3)13-22-8-4-5-9-22/h6-7,12,18H,4-5,8-11,13-15H2,1-3H3
InChIKeyOOMHFPCDUQSUNC-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.21
Rot. Bonds5

About 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one

1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one (PubChem CID 70769668) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one
PubChem CID70769668
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)C(C)CN3CCCC3)CC2=O)cc1C
InChIInChI=1S/C21H31N3O2/c1-16-6-7-19(12-17(16)2)14-23-10-11-24(15-20(23)25)21(26)18(3)13-22-8-4-5-9-22/h6-7,12,18H,4-5,8-11,13-15H2,1-3H3
InChIKeyOOMHFPCDUQSUNC-UHFFFAOYSA-N
XLogP2.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide
CID 126436563
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide
CID 125435055
1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
CID 156585413
methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96572112
4-(1-cyclohexyltriazole-4-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
CID 42357884
1-[(3,4-dimethylphenyl)methyl]-4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperazin-2-one
CID 118766814
methyl N-[1-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70760409
4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 125438606
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
4-(3-amino-2-methylbutanoyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 120501277
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 70745152

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one (CID 70769668) is 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one is Cc1ccc(CN2CCN(C(=O)C(C)CN3CCCC3)CC2=O)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one?
The InChIKey is OOMHFPCDUQSUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-6-7-19(12-17(16)2)14-23-10-11-24(15-20(23)25)21(26)18(3)13-22-8-4-5-9-22/h6-7,12,18H,4-5,8-11,13-15H2,1-3H3.
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one?
1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one is sourced from PubChem (CID 70769668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).