1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one

C21H23ClN2O4 — CID 46036357

IUPAC1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3cc(Cl)ccc3C)C(=O)C2C)c1
InChIInChI=1S/C21H23ClN2O4/c1-13-5-6-16(22)11-19(13)24-8-7-23(14(2)20(24)25)21(26)15-9-17(27-3)12-18(10-15)28-4/h5-6,9-12,14H,7-8H2,1-4H3
InChIKeyJBDGVSJDGOVFGJ-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.54
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one

1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one (PubChem CID 46036357) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one
PubChem CID46036357
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3cc(Cl)ccc3C)C(=O)C2C)c1
InChIInChI=1S/C21H23ClN2O4/c1-13-5-6-16(22)11-19(13)24-8-7-23(14(2)20(24)25)21(26)15-9-17(27-3)12-18(10-15)28-4/h5-6,9-12,14H,7-8H2,1-4H3
InChIKeyJBDGVSJDGOVFGJ-UHFFFAOYSA-N
XLogP3.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-(4-chlorobenzoyl)-1-(5-chloro-2-methylphenyl)-3-methylpiperazin-2-one
CID 93322917
(3R)-1-(5-chloro-2-methylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322209
1-(2,4-dichlorophenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036549
(3S)-4-(5-chloro-2-methylbenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 97135197
(3S)-1-(4-chloro-2-methylphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93323347
1-(3-chloro-4-methylphenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036453
(3S)-1-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321791
4-(5-chloro-2-methylphenyl)-2-methyl-3-oxo-N-propylpiperazine-1-carboxamide
CID 24715930
(3S)-1-(5-chloro-2-methylphenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 93292612
(3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322542
(3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322966
4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 46036434

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one (CID 46036357) is 1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one is COc1cc(OC)cc(C(=O)N2CCN(c3cc(Cl)ccc3C)C(=O)C2C)c1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one?
The InChIKey is JBDGVSJDGOVFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13-5-6-16(22)11-19(13)24-8-7-23(14(2)20(24)25)21(26)15-9-17(27-3)12-18(10-15)28-4/h5-6,9-12,14H,7-8H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one?
1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one has a molecular weight of 402.88 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46036357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).