2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid

C26H26ClN3O4 — CID 50782313

IUPAC2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCCOc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)c(C(=O)O)c2)CC1
InChIInChI=1S/C26H26ClN3O4/c1-2-34-24-9-4-3-8-23(24)30-14-12-29(13-15-30)20-10-11-22(21(17-20)26(32)33)28-25(31)18-6-5-7-19(27)16-18/h3-11,16-17H,2,12-15H2,1H3,(H,28,31)(H,32,33)
InChIKeyXCBLMUVYZQIYMG-UHFFFAOYSA-N
MW479.96 g/mol
LogP5.02
Rot. Bonds7

About 2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid

2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid (PubChem CID 50782313) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid
PubChem CID50782313
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCCOc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)c(C(=O)O)c2)CC1
InChIInChI=1S/C26H26ClN3O4/c1-2-34-24-9-4-3-8-23(24)30-14-12-29(13-15-30)20-10-11-22(21(17-20)26(32)33)28-25(31)18-6-5-7-19(27)16-18/h3-11,16-17H,2,12-15H2,1H3,(H,28,31)(H,32,33)
InChIKeyXCBLMUVYZQIYMG-UHFFFAOYSA-N
XLogP5.02
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid
CID 50781795
2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782249
5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 50781854
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 50782606
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782145
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232
N-(4-chloro-2-methylphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113207
(3R)-N'-(3-chlorobenzoyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 7979073
2-[[3-[(2-ethoxybenzoyl)amino]benzoyl]amino]benzoic acid
CID 2204072
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782215
2-[(3-chlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16777026

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid (CID 50782313) is 2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid is CCOc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is XCBLMUVYZQIYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-2-34-24-9-4-3-8-23(24)30-14-12-29(13-15-30)20-10-11-22(21(17-20)26(32)33)28-25(31)18-6-5-7-19(27)16-18/h3-11,16-17H,2,12-15H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid?
2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 479.96 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50782313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).