(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one

C18H25ClN2O2 — CID 93292612

IUPAC(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC(C)(C)C)[C@@H](C)C1=O
InChIInChI=1S/C18H25ClN2O2/c1-12-6-7-14(19)10-15(12)21-9-8-20(13(2)17(21)23)16(22)11-18(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyXKQWGFDQEHYYJP-ZDUSSCGKSA-N
MW336.86 g/mol
LogP3.65
Rot. Bonds2

About (3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one

(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one (PubChem CID 93292612) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
PubChem CID93292612
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC(C)(C)C)[C@@H](C)C1=O
InChIInChI=1S/C18H25ClN2O2/c1-12-6-7-14(19)10-15(12)21-9-8-20(13(2)17(21)23)16(22)11-18(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyXKQWGFDQEHYYJP-ZDUSSCGKSA-N
XLogP3.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24715898
(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 93322014
(3R)-4-(4-chlorobenzoyl)-1-(5-chloro-2-methylphenyl)-3-methylpiperazin-2-one
CID 93322917
4-(5-chloro-2-methylphenyl)-2-methyl-3-oxo-N-propylpiperazine-1-carboxamide
CID 24715930
4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
CID 24716462
1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24716829
(3R)-1-(5-chloro-2-methylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322209
(3R)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 93290884
(3S)-4-(3,3-dimethylbutanoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 93290885
4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 46036394
1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one
CID 46036357
4-acetyl-1-(4-chloro-2-methylphenyl)-3-methylpiperazin-2-one
CID 24716399

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one (CID 93292612) is (3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one is Cc1ccc(Cl)cc1N1CCN(C(=O)CC(C)(C)C)[C@@H](C)C1=O.
What is the InChIKey of (3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The InChIKey is XKQWGFDQEHYYJP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-12-6-7-14(19)10-15(12)21-9-8-20(13(2)17(21)23)16(22)11-18(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one has a molecular weight of 336.86 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93292612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).