4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one

C20H21ClN2O2 — CID 46036063

IUPAC4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)c3ccccc3Cl)C(C)C2=O)cc1C
InChIInChI=1S/C20H21ClN2O2/c1-13-8-9-16(12-14(13)2)23-11-10-22(15(3)19(23)24)20(25)17-6-4-5-7-18(17)21/h4-9,12,15H,10-11H2,1-3H3
InChIKeyTWXBOVUPPFRWOM-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.83
Rot. Bonds2

About 4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one

4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one (PubChem CID 46036063) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
PubChem CID46036063
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)c3ccccc3Cl)C(C)C2=O)cc1C
InChIInChI=1S/C20H21ClN2O2/c1-13-8-9-16(12-14(13)2)23-11-10-22(15(3)19(23)24)20(25)17-6-4-5-7-18(17)21/h4-9,12,15H,10-11H2,1-3H3
InChIKeyTWXBOVUPPFRWOM-UHFFFAOYSA-N
XLogP3.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one (CID 46036063) is 4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one is Cc1ccc(N2CCN(C(=O)c3ccccc3Cl)C(C)C2=O)cc1C.
What is the InChIKey of 4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one?
The InChIKey is TWXBOVUPPFRWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-13-8-9-16(12-14(13)2)23-11-10-22(15(3)19(23)24)20(25)17-6-4-5-7-18(17)21/h4-9,12,15H,10-11H2,1-3H3.
What are the key properties of 4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one?
4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one has a molecular weight of 356.85 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46036063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).