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

C20H20Cl2N2O2 — CID 46036445

IUPAC4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)C(C)C2=O)c1C
InChIInChI=1S/C20H20Cl2N2O2/c1-12-5-4-6-18(13(12)2)24-10-9-23(14(3)19(24)25)20(26)15-7-8-16(21)17(22)11-15/h4-8,11,14H,9-10H2,1-3H3
InChIKeyOOYBIAJUSZBLHX-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.49
Rot. Bonds2

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

4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one (PubChem CID 46036445) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is 4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one
PubChem CID46036445
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Name4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)C(C)C2=O)c1C
InChIInChI=1S/C20H20Cl2N2O2/c1-12-5-4-6-18(13(12)2)24-10-9-23(14(3)19(24)25)20(26)15-7-8-16(21)17(22)11-15/h4-8,11,14H,9-10H2,1-3H3
InChIKeyOOYBIAJUSZBLHX-UHFFFAOYSA-N
XLogP4.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one (CID 46036445) is 4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one is Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)C(C)C2=O)c1C.
What is the InChIKey of 4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one?
The InChIKey is OOYBIAJUSZBLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c1-12-5-4-6-18(13(12)2)24-10-9-23(14(3)19(24)25)20(26)15-7-8-16(21)17(22)11-15/h4-8,11,14H,9-10H2,1-3H3.
What are the key properties of 4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one?
4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one has a molecular weight of 391.30 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorobenzoyl)-1-(2,3-dimethylphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46036445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).