ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate

C23H27ClN2O5 — CID 30886557

IUPACethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate
SMILESCCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(OC)c2OC)CC1
InChIInChI=1S/C23H27ClN2O5/c1-4-31-23(28)20(16-8-10-17(24)11-9-16)25-12-14-26(15-13-25)22(27)18-6-5-7-19(29-2)21(18)30-3/h5-11,20H,4,12-15H2,1-3H3/t20-/m0/s1
InChIKeyRMHHMVCVIBUPLO-FQEVSTJZSA-N
MW446.93 g/mol
LogP3.42
Rot. Bonds7

About ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate

ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate (PubChem CID 30886557) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate
PubChem CID30886557
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Nameethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate
SMILESCCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(OC)c2OC)CC1
InChIInChI=1S/C23H27ClN2O5/c1-4-31-23(28)20(16-8-10-17(24)11-9-16)25-12-14-26(15-13-25)22(27)18-6-5-7-19(29-2)21(18)30-3/h5-11,20H,4,12-15H2,1-3H3/t20-/m0/s1
InChIKeyRMHHMVCVIBUPLO-FQEVSTJZSA-N
XLogP3.42
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetate
CID 46431394
ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 42925972
ethyl 2-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 24560560
ethyl (2R)-2-(4-chlorophenyl)-2-[4-(4-ethoxy-3-methoxybenzoyl)piperazin-1-yl]acetate
CID 51644690
ethyl 2-(4-chlorophenyl)-2-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]acetate
CID 24668308
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate
CID 24560558
ethyl (2R)-2-(4-chlorophenyl)-2-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]acetate
CID 39976998
ethyl 2-(4-chlorophenyl)-2-[4-[3-(ethylsulfamoyl)benzoyl]piperazin-1-yl]acetate
CID 24560547
methyl 2-(4-chlorophenyl)-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetate
CID 42885945
ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 24560570
(2,3-dimethoxyphenyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122464

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate?
The IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate (CID 30886557) is ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate is CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(OC)c2OC)CC1.
What is the InChIKey of ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate?
The InChIKey is RMHHMVCVIBUPLO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-4-31-23(28)20(16-8-10-17(24)11-9-16)25-12-14-26(15-13-25)22(27)18-6-5-7-19(29-2)21(18)30-3/h5-11,20H,4,12-15H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate?
ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate has a molecular weight of 446.93 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 30886557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).