[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

C18H23ClN2O6 — CID 7654353

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)N2CCN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C18H23ClN2O6/c1-4-26-17-14(19)9-13(10-15(17)25-3)18(24)27-11-16(23)21-7-5-20(6-8-21)12(2)22/h9-10H,4-8,11H2,1-3H3
InChIKeyLXDSSYGKMZADRP-UHFFFAOYSA-N
MW398.84 g/mol
LogP1.59
Rot. Bonds6

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 7654353) has the molecular formula C18H23ClN2O6 and a molecular weight of 398.84 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID7654353
Molecular FormulaC18H23ClN2O6
Molecular Weight398.84 g/mol
Exact Mass398.12
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)N2CCN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C18H23ClN2O6/c1-4-26-17-14(19)9-13(10-15(17)25-3)18(24)27-11-16(23)21-7-5-20(6-8-21)12(2)22/h9-10H,4-8,11H2,1-3H3
InChIKeyLXDSSYGKMZADRP-UHFFFAOYSA-N
XLogP1.59
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253798
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 11892412
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7648176
(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate
CID 55324785
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253728
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253748
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125410
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654549
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654496

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (CID 7654353) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCC(=O)N2CCN(C(C)=O)CC2)cc1OC.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is LXDSSYGKMZADRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O6/c1-4-26-17-14(19)9-13(10-15(17)25-3)18(24)27-11-16(23)21-7-5-20(6-8-21)12(2)22/h9-10H,4-8,11H2,1-3H3.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 398.84 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7654353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).