[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate

C21H23ClN2O5 — CID 9203423

IUPAC[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1OC
InChIInChI=1S/C21H23ClN2O5/c1-27-18-8-4-7-17(20(18)28-2)21(26)29-14-19(25)24-11-9-23(10-12-24)16-6-3-5-15(22)13-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyMRVGNGBQAVYXQI-UHFFFAOYSA-N
MW418.88 g/mol
LogP2.86
Rot. Bonds6

About [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 9203423) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID9203423
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1OC
InChIInChI=1S/C21H23ClN2O5/c1-27-18-8-4-7-17(20(18)28-2)21(26)29-14-19(25)24-11-9-23(10-12-24)16-6-3-5-15(22)13-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyMRVGNGBQAVYXQI-UHFFFAOYSA-N
XLogP2.86
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7260771
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
CID 121448945
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55403110
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2683207
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886506
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7648176
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23859997
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 55517829
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503895
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate (CID 9203423) is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1OC.
What is the InChIKey of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is MRVGNGBQAVYXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-27-18-8-4-7-17(20(18)28-2)21(26)29-14-19(25)24-11-9-23(10-12-24)16-6-3-5-15(22)13-16/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 418.88 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 9203423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).