5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid

C23H29N3O4 — CID 50781795

IUPAC5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid
SMILESCCOc1ccccc1N1CCN(c2ccc(NC(=O)C(C)C)c(C(=O)O)c2)CC1
InChIInChI=1S/C23H29N3O4/c1-4-30-21-8-6-5-7-20(21)26-13-11-25(12-14-26)17-9-10-19(18(15-17)23(28)29)24-22(27)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyAAOPENNWTGAKKC-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.70
Rot. Bonds7

About 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid

5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid (PubChem CID 50781795) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid
PubChem CID50781795
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid
SMILESCCOc1ccccc1N1CCN(c2ccc(NC(=O)C(C)C)c(C(=O)O)c2)CC1
InChIInChI=1S/C23H29N3O4/c1-4-30-21-8-6-5-7-20(21)26-13-11-25(12-14-26)17-9-10-19(18(15-17)23(28)29)24-22(27)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyAAOPENNWTGAKKC-UHFFFAOYSA-N
XLogP3.70
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 50782606
2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782313
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782145
5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 50781854
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-naphthalen-1-ylpropanamide
CID 4824501
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 9430320
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 7922114
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-propylpropanamide
CID 9430380
2-ethoxy-N-[(2S)-3-methyl-1-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 32551764
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid?
The IUPAC name of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid (CID 50781795) is 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid.
What is the SMILES notation for 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid?
The canonical SMILES for 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid is CCOc1ccccc1N1CCN(c2ccc(NC(=O)C(C)C)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid?
The InChIKey is AAOPENNWTGAKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-30-21-8-6-5-7-20(21)26-13-11-25(12-14-26)17-9-10-19(18(15-17)23(28)29)24-22(27)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,27)(H,28,29).
What are the key properties of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid?
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid has a molecular weight of 411.50 g/mol, XLogP of 3.70, 7 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-methylpropanoylamino)benzoic acid is sourced from PubChem (CID 50781795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).