1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one

C17H23ClN2O2 — CID 24715898

IUPAC1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(Cl)cc2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C17H23ClN2O2/c1-12-16(22)20(14-7-5-13(18)6-8-14)10-9-19(12)15(21)11-17(2,3)4/h5-8,12H,9-11H2,1-4H3
InChIKeyCNEXWHBNOUPRRI-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.34
Rot. Bonds2

About 1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one

1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one (PubChem CID 24715898) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
PubChem CID24715898
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(Cl)cc2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C17H23ClN2O2/c1-12-16(22)20(14-7-5-13(18)6-8-14)10-9-19(12)15(21)11-17(2,3)4/h5-8,12H,9-11H2,1-4H3
InChIKeyCNEXWHBNOUPRRI-UHFFFAOYSA-N
XLogP3.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 93322014
(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 93292612
4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
CID 24716462
(3S)-4-acetyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 93288984
(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
1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24716829
4-(3,3-dimethylbutanoyl)-1-(3-ethoxyphenyl)-3-methylpiperazin-2-one
CID 24716441
4-benzoyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24716215
(3R)-1-(4-chlorophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321834
(3R)-4-(4-bromobenzoyl)-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 93322933
(3R)-1-(3-chloro-4-methylphenyl)-3-methyl-4-propanoylpiperazin-2-one
CID 93321640

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one (CID 24715898) is 1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one is CC1C(=O)N(c2ccc(Cl)cc2)CCN1C(=O)CC(C)(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
The InChIKey is CNEXWHBNOUPRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-12-16(22)20(14-7-5-13(18)6-8-14)10-9-19(12)15(21)11-17(2,3)4/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one?
1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one has a molecular weight of 322.84 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 24715898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).