(3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one

C21H24N2O2 — CID 93323237

IUPAC(3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
SMILESCc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)C(=O)[C@@H]1C
InChIInChI=1S/C21H24N2O2/c1-14-9-7-11-19(16(14)3)23-13-12-22(17(4)20(23)24)21(25)18-10-6-5-8-15(18)2/h5-11,17H,12-13H2,1-4H3/t17-/m0/s1
InChIKeyTXUKSZVZLSANAC-KRWDZBQOSA-N
MW336.44 g/mol
LogP3.49
Rot. Bonds2

About (3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one

(3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one (PubChem CID 93323237) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
PubChem CID93323237
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
SMILESCc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)C(=O)[C@@H]1C
InChIInChI=1S/C21H24N2O2/c1-14-9-7-11-19(16(14)3)23-13-12-22(17(4)20(23)24)21(25)18-10-6-5-8-15(18)2/h5-11,17H,12-13H2,1-4H3/t17-/m0/s1
InChIKeyTXUKSZVZLSANAC-KRWDZBQOSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
CID 24718943
(3S)-1-(2-methoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
CID 93292651
(3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
CID 93292626
(3S)-4-(2-chlorobenzoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one
CID 93321800
3-methyl-4-(2-methylbenzoyl)-1-(3-methylphenyl)piperazin-2-one
CID 24716351
(3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93321596
1-(2,3-dimethylphenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 24716226
(2R)-N-tert-butyl-4-(2,3-dimethylphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 93114427
(2R)-N-(3-chlorophenyl)-4-(2,3-dimethylphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 93114804
4-(2-chlorobenzoyl)-1-(2-fluorophenyl)-3-methylpiperazin-2-one
CID 24716325
3-methyl-1-(2-methylphenyl)-4-(2-methylpropanoyl)piperazin-2-one
CID 24715884
(3R)-1-(3-chloro-4-fluorophenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
CID 93321473

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one?
The IUPAC name of (3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one (CID 93323237) is (3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one?
The canonical SMILES for (3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one is Cc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)C(=O)[C@@H]1C.
What is the InChIKey of (3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one?
The InChIKey is TXUKSZVZLSANAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14-9-7-11-19(16(14)3)23-13-12-22(17(4)20(23)24)21(25)18-10-6-5-8-15(18)2/h5-11,17H,12-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one?
(3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one has a molecular weight of 336.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one is sourced from PubChem (CID 93323237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).