4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one

C22H28N2O2 — CID 110657233

IUPAC4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1C1C(=O)NCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N2O2/c1-14-4-2-3-5-18(14)19-20(25)23-6-7-24(19)21(26)22-11-15-8-16(12-22)10-17(9-15)13-22/h2-5,15-17,19H,6-13H2,1H3,(H,23,25)
InChIKeyNSBMLNQTWJEHDJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.21
Rot. Bonds2

About 4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one

4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one (PubChem CID 110657233) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one
PubChem CID110657233
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1C1C(=O)NCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N2O2/c1-14-4-2-3-5-18(14)19-20(25)23-6-7-24(19)21(26)22-11-15-8-16(12-22)10-17(9-15)13-22/h2-5,15-17,19H,6-13H2,1H3,(H,23,25)
InChIKeyNSBMLNQTWJEHDJ-UHFFFAOYSA-N
XLogP3.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylphenyl)-4-propanoylpiperazin-2-one
CID 110657143
4-(2-methylbenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657157
4-(3,3-dimethylbutanoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657246
4-(adamantane-1-carbonyl)-3-(4-methoxyphenyl)piperazin-2-one
CID 110644969
4-(2-bromobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657163
3-(2-methylphenyl)-4-(2-phenylacetyl)piperazin-2-one
CID 110657182
N,N-diethyl-2-(2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 110657229
1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856249
4-(3-fluorobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657161
4-(2H-benzotriazole-4-carbonyl)-3-(2-methylphenyl)piperazin-2-one
CID 86804542
1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92762007
4-methyl-N-[3-[2-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 154849349

Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one?
The IUPAC name of 4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one (CID 110657233) is 4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one.
What is the SMILES notation for 4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one?
The canonical SMILES for 4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one is Cc1ccccc1C1C(=O)NCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one?
The InChIKey is NSBMLNQTWJEHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-14-4-2-3-5-18(14)19-20(25)23-6-7-24(19)21(26)22-11-15-8-16(12-22)10-17(9-15)13-22/h2-5,15-17,19H,6-13H2,1H3,(H,23,25).
What are the key properties of 4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one?
4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one has a molecular weight of 352.48 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-1-carbonyl)-3-(2-methylphenyl)piperazin-2-one is sourced from PubChem (CID 110657233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).