4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one

C17H24N2O2 — CID 110657246

IUPAC4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1C1C(=O)NCCN1C(=O)CC(C)(C)C
InChIInChI=1S/C17H24N2O2/c1-12-7-5-6-8-13(12)15-16(21)18-9-10-19(15)14(20)11-17(2,3)4/h5-8,15H,9-11H2,1-4H3,(H,18,21)
InChIKeyGVDDNQHEJAWBDU-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.43
Rot. Bonds2

About 4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one

4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one (PubChem CID 110657246) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one
PubChem CID110657246
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1C1C(=O)NCCN1C(=O)CC(C)(C)C
InChIInChI=1S/C17H24N2O2/c1-12-7-5-6-8-13(12)15-16(21)18-9-10-19(15)14(20)11-17(2,3)4/h5-8,15H,9-11H2,1-4H3,(H,18,21)
InChIKeyGVDDNQHEJAWBDU-UHFFFAOYSA-N
XLogP2.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylphenyl)-4-propanoylpiperazin-2-one
CID 110657143
3-(2-methylphenyl)-4-(2-phenylacetyl)piperazin-2-one
CID 110657182
4-(3,3-dimethylbutanoyl)-3-(4-methylphenyl)piperazin-2-one
CID 110644711
4-(2-methylbenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657157
N,N-diethyl-2-(2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 110657229
4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657233
4-(2-bromobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657163
4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one
CID 86804542
4-(3-fluorobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657161
4-methyl-N-[3-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 154849349
N-[1-[2-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 166320676
4-butanoyl-3-(2-chlorophenyl)piperazin-2-one
CID 110657325

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one?
The IUPAC name of 4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one (CID 110657246) is 4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one.
What is the SMILES notation for 4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one?
The canonical SMILES for 4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one is Cc1ccccc1C1C(=O)NCCN1C(=O)CC(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one?
The InChIKey is GVDDNQHEJAWBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-7-5-6-8-13(12)15-16(21)18-9-10-19(15)14(20)11-17(2,3)4/h5-8,15H,9-11H2,1-4H3,(H,18,21).
What are the key properties of 4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one?
4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one has a molecular weight of 288.39 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one is sourced from PubChem (CID 110657246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).