[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate

C21H23ClN2O4 — CID 9348298

IUPAC[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN2O4/c1-16(28-19-8-3-2-4-9-19)21(26)27-15-20(25)24-12-10-23(11-13-24)18-7-5-6-17(22)14-18/h2-9,14,16H,10-13,15H2,1H3/t16-/m1/s1
InChIKeyXZLKQLRKQYJTTM-MRXNPFEDSA-N
MW402.88 g/mol
LogP3.00
Rot. Bonds6

About [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate (PubChem CID 9348298) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate.

Molecular Properties

Compound Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate
PubChem CID9348298
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN2O4/c1-16(28-19-8-3-2-4-9-19)21(26)27-15-20(25)24-12-10-23(11-13-24)18-7-5-6-17(22)14-18/h2-9,14,16H,10-13,15H2,1H3/t16-/m1/s1
InChIKeyXZLKQLRKQYJTTM-MRXNPFEDSA-N
XLogP3.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 55517829
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate
CID 55403327
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 3321756
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46469565
(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 7317261
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8846976
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-iodophenoxy)ethanone
CID 60610058
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886506
4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate?
The IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate (CID 9348298) is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate.
What is the SMILES notation for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate?
The canonical SMILES for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate is C[C@@H](Oc1ccccc1)C(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate?
The InChIKey is XZLKQLRKQYJTTM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-16(28-19-8-3-2-4-9-19)21(26)27-15-20(25)24-12-10-23(11-13-24)18-7-5-6-17(22)14-18/h2-9,14,16H,10-13,15H2,1H3/t16-/m1/s1.
What are the key properties of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate?
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate has a molecular weight of 402.88 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 [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate is sourced from PubChem (CID 9348298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).