(3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one

C21H23ClN2O5 — CID 93323379

IUPAC(3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one
SMILESCOc1ccc(OC)c(N2CCN(C(=O)COc3ccc(Cl)cc3)[C@H](C)C2=O)c1
InChIInChI=1S/C21H23ClN2O5/c1-14-21(26)24(18-12-17(27-2)8-9-19(18)28-3)11-10-23(14)20(25)13-29-16-6-4-15(22)5-7-16/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m1/s1
InChIKeyZQSBEGRJBRDTMI-CQSZACIVSA-N
MW418.88 g/mol
LogP3.00
Rot. Bonds6

About (3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one

(3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one (PubChem CID 93323379) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is (3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one
PubChem CID93323379
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name(3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one
SMILESCOc1ccc(OC)c(N2CCN(C(=O)COc3ccc(Cl)cc3)[C@H](C)C2=O)c1
InChIInChI=1S/C21H23ClN2O5/c1-14-21(26)24(18-12-17(27-2)8-9-19(18)28-3)11-10-23(14)20(25)13-29-16-6-4-15(22)5-7-16/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m1/s1
InChIKeyZQSBEGRJBRDTMI-CQSZACIVSA-N
XLogP3.00
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one with MolForge

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-2-one
CID 46036409
(3R)-1-(5-chloro-2-methoxyphenyl)-4-(2-methoxyacetyl)-3-methylpiperazin-2-one
CID 93322109
1-(2,5-dimethoxyphenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 24715908
4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 46036394
(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
(3R)-1-(5-chloro-2-methoxyphenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 93323367
1-(2,4-dimethoxyphenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 24716164
2-[1,4-bis(2,5-dimethoxyphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 21203784
1-(3,5-dimethoxyphenyl)-4-(2-methoxyacetyl)-3-methylpiperazin-2-one
CID 24716731
1-(2,5-dimethoxyphenyl)-3-hydroxypyrrolidin-2-one
CID 117014225
1-(2,4-dichlorophenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036549

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one (CID 93323379) is (3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one is COc1ccc(OC)c(N2CCN(C(=O)COc3ccc(Cl)cc3)[C@H](C)C2=O)c1.
What is the InChIKey of (3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
The InChIKey is ZQSBEGRJBRDTMI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-14-21(26)24(18-12-17(27-2)8-9-19(18)28-3)11-10-23(14)20(25)13-29-16-6-4-15(22)5-7-16/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m1/s1.
What are the key properties of (3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one?
(3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one has a molecular weight of 418.88 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(4-chlorophenoxy)acetyl]-1-(2,5-dimethoxyphenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93323379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).