5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid

C28H31N3O4 — CID 50782606

IUPAC5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
SMILESCCOc1ccccc1N1CCN(c2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C28H31N3O4/c1-3-35-26-7-5-4-6-25(26)31-16-14-30(15-17-31)22-12-13-24(23(19-22)28(33)34)29-27(32)18-21-10-8-20(2)9-11-21/h4-13,19H,3,14-18H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyMGSRGQVMRJKUMA-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.60
Rot. Bonds8

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

5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid (PubChem CID 50782606) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
PubChem CID50782606
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
SMILESCCOc1ccccc1N1CCN(c2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C28H31N3O4/c1-3-35-26-7-5-4-6-25(26)31-16-14-30(15-17-31)22-12-13-24(23(19-22)28(33)34)29-27(32)18-21-10-8-20(2)9-11-21/h4-13,19H,3,14-18H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyMGSRGQVMRJKUMA-UHFFFAOYSA-N
XLogP4.60
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782145
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid
CID 50781795
2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782313
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232
ethyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8703709
5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 50781854
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
2-(4-methylphenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16563389
2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782928
N-(2-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
CID 8703627
(2,4-dimethylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415517
N-(2-benzoyl-4-methylphenyl)-2-(4-ethoxyphenyl)acetamide
CID 8719623

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid?
The IUPAC name of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid (CID 50782606) is 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid?
The canonical SMILES for 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid is CCOc1ccccc1N1CCN(c2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid?
The InChIKey is MGSRGQVMRJKUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-3-35-26-7-5-4-6-25(26)31-16-14-30(15-17-31)22-12-13-24(23(19-22)28(33)34)29-27(32)18-21-10-8-20(2)9-11-21/h4-13,19H,3,14-18H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid?
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid has a molecular weight of 473.57 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 50782606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).