(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one

C20H21ClN2O2 — CID 93323347

IUPAC(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
SMILESCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C20H21ClN2O2/c1-13-4-6-16(7-5-13)20(25)22-10-11-23(19(24)15(22)3)18-9-8-17(21)12-14(18)2/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyYIYORGCJLTYQQK-HNNXBMFYSA-N
MW356.85 g/mol
LogP3.83
Rot. Bonds2

About (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one

(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one (PubChem CID 93323347) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
PubChem CID93323347
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
SMILESCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C20H21ClN2O2/c1-13-4-6-16(7-5-13)20(25)22-10-11-23(19(24)15(22)3)18-9-8-17(21)12-14(18)2/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyYIYORGCJLTYQQK-HNNXBMFYSA-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 (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one?
The IUPAC name of (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one (CID 93323347) is (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one?
The canonical SMILES for (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one is Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3C)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one?
The InChIKey is YIYORGCJLTYQQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-13-4-6-16(7-5-13)20(25)22-10-11-23(19(24)15(22)3)18-9-8-17(21)12-14(18)2/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one?
(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-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 (3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one is sourced from PubChem (CID 93323347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).