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

C20H20Cl2N2O4 — CID 93322966

IUPAC(3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one
SMILESCOc1ccc(OC)c(N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@@H](C)C2=O)c1
InChIInChI=1S/C20H20Cl2N2O4/c1-12-19(25)24(17-11-14(27-2)5-7-18(17)28-3)9-8-23(12)20(26)15-6-4-13(21)10-16(15)22/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyCGARVAIKEWOFBT-LBPRGKRZSA-N
MW423.30 g/mol
LogP3.89
Rot. Bonds4

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

(3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one (PubChem CID 93322966) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is (3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one
PubChem CID93322966
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name(3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one
SMILESCOc1ccc(OC)c(N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@@H](C)C2=O)c1
InChIInChI=1S/C20H20Cl2N2O4/c1-12-19(25)24(17-11-14(27-2)5-7-18(17)28-3)9-8-23(12)20(26)15-6-4-13(21)10-16(15)22/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyCGARVAIKEWOFBT-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

4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 46036434
(3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93323379
1-(2,4-dichlorophenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036549
(3R)-1-(5-chloro-2-methoxyphenyl)-4-(2-methoxyacetyl)-3-methylpiperazin-2-one
CID 93322109
1-(5-chloro-2-methoxyphenyl)-4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-2-one
CID 46036409
1-(2,5-dimethoxyphenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 24715908
(3S)-4-(2,4-dichlorobenzoyl)-3-methyl-1-(2-phenylphenyl)piperazin-2-one
CID 93322816
(3R)-4-(2,4-dichlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 93322771
(3R)-1-(5-chloro-2-methoxyphenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 93323367
(3S)-4-(5-chloro-2-methylbenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 97135197
1-(5-chloro-2-methylphenyl)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-2-one
CID 46036357
1-(2,5-dimethoxyphenyl)-3-hydroxypyrrolidin-2-one
CID 117014225

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one (CID 93322966) is (3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one is COc1ccc(OC)c(N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@@H](C)C2=O)c1.
What is the InChIKey of (3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
The InChIKey is CGARVAIKEWOFBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c1-12-19(25)24(17-11-14(27-2)5-7-18(17)28-3)9-8-23(12)20(26)15-6-4-13(21)10-16(15)22/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
(3S)-4-(2,4-dichlorobenzoyl)-1-(2,5-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-(2,4-dichlorobenzoyl)-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93322966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).