(3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one

C20H20Cl2N2O4 — CID 93322542

IUPAC(3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one
SMILESCOc1cc(OC)cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2=O)c1
InChIInChI=1S/C20H20Cl2N2O4/c1-12-19(25)24(14-9-15(27-2)11-16(10-14)28-3)7-6-23(12)20(26)13-4-5-17(21)18(22)8-13/h4-5,8-12H,6-7H2,1-3H3/t12-/m0/s1
InChIKeyMEACRWUGVBAPHW-LBPRGKRZSA-N
MW423.30 g/mol
LogP3.89
Rot. Bonds4

About (3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one

(3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one (PubChem CID 93322542) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is (3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one
PubChem CID93322542
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name(3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one
SMILESCOc1cc(OC)cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2=O)c1
InChIInChI=1S/C20H20Cl2N2O4/c1-12-19(25)24(14-9-15(27-2)11-16(10-14)28-3)7-6-23(12)20(26)13-4-5-17(21)18(22)8-13/h4-5,8-12H,6-7H2,1-3H3/t12-/m0/s1
InChIKeyMEACRWUGVBAPHW-LBPRGKRZSA-N
XLogP3.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321791
(3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one
CID 93322535
(3R)-4-(3,4-dichlorobenzoyl)-3-methyl-1-(4-propan-2-ylphenyl)piperazin-2-one
CID 93322313
1-(3-chloro-4-methylphenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036453
4-(4-chlorobenzoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 46036252
4-(3-chlorobenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 42847320
(3S)-4-(3,4-dichlorobenzoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one
CID 93322176
1-(3,5-dimethoxyphenyl)-4-(2-methoxyacetyl)-3-methylpiperazin-2-one
CID 24716731
1-(3,5-dimethoxyphenyl)-4-(2,2-dimethylpropanoyl)-3-methylpiperazin-2-one
CID 24716466
1-(2,4-dichlorophenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036549
1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one
CID 46036357
4-(3,4-dichlorobenzoyl)-3-methyl-1-(2-phenylphenyl)piperazin-2-one
CID 46036538

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one (CID 93322542) is (3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one is COc1cc(OC)cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2=O)c1.
What is the InChIKey of (3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
The InChIKey is MEACRWUGVBAPHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c1-12-19(25)24(14-9-15(27-2)11-16(10-14)28-3)7-6-23(12)20(26)13-4-5-17(21)18(22)8-13/h4-5,8-12H,6-7H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
(3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one has a molecular weight of 423.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93322542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).