5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid

C20H22ClN3O3 — CID 50782232

IUPAC5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCN(c3ccccc3Cl)CC2)cc1C(=O)O
InChIInChI=1S/C20H22ClN3O3/c1-2-19(25)22-17-8-7-14(13-15(17)20(26)27)23-9-11-24(12-10-23)18-6-4-3-5-16(18)21/h3-8,13H,2,9-12H2,1H3,(H,22,25)(H,26,27)
InChIKeyRBPLJGWSFCMJRH-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.71
Rot. Bonds5

About 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid

5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid (PubChem CID 50782232) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
PubChem CID50782232
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCN(c3ccccc3Cl)CC2)cc1C(=O)O
InChIInChI=1S/C20H22ClN3O3/c1-2-19(25)22-17-8-7-14(13-15(17)20(26)27)23-9-11-24(12-10-23)18-6-4-3-5-16(18)21/h3-8,13H,2,9-12H2,1H3,(H,22,25)(H,26,27)
InChIKeyRBPLJGWSFCMJRH-UHFFFAOYSA-N
XLogP3.71
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid
CID 50782827
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-methylpropanoylamino)benzoic acid
CID 50781795
2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
CID 50782275
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782145
5-phenyl-2-(propanoylamino)benzoic acid
CID 155717934
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50782545
2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 50781058
2-[(2-methoxyacetyl)amino]-5-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 50782137

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid?
The IUPAC name of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid (CID 50782232) is 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid.
What is the SMILES notation for 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid?
The canonical SMILES for 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(N2CCN(c3ccccc3Cl)CC2)cc1C(=O)O.
What is the InChIKey of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid?
The InChIKey is RBPLJGWSFCMJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-2-19(25)22-17-8-7-14(13-15(17)20(26)27)23-9-11-24(12-10-23)18-6-4-3-5-16(18)21/h3-8,13H,2,9-12H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid?
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid has a molecular weight of 387.87 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid is sourced from PubChem (CID 50782232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).