ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate

C21H24ClN3O3 — CID 8530322

IUPACethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24ClN3O3/c1-2-28-21(27)18-8-3-4-9-19(18)23-20(26)15-24-10-12-25(13-11-24)17-7-5-6-16(22)14-17/h3-9,14H,2,10-13,15H2,1H3,(H,23,26)
InChIKeyVVCYXFWFRBXFQT-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.28
Rot. Bonds6

About ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 8530322) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
PubChem CID8530322
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Nameethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24ClN3O3/c1-2-28-21(27)18-8-3-4-9-19(18)23-20(26)15-24-10-12-25(13-11-24)17-7-5-6-16(22)14-17/h3-9,14H,2,10-13,15H2,1H3,(H,23,26)
InChIKeyVVCYXFWFRBXFQT-UHFFFAOYSA-N
XLogP3.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8530313
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
ethyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8703709
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530293
ethyl 2-[[(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827133
N-(5-chloro-2-fluorophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530050
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4238150
ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9262168
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-phenylacetamide
CID 6467969
N-(2-acetylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592653
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 2654914
2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 22199290

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate (CID 8530322) is ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is VVCYXFWFRBXFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-2-28-21(27)18-8-3-4-9-19(18)23-20(26)15-24-10-12-25(13-11-24)17-7-5-6-16(22)14-17/h3-9,14H,2,10-13,15H2,1H3,(H,23,26).
What are the key properties of ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 401.89 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8530322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).