4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid

C20H20N2O4 — CID 119180032

IUPAC4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)Nc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H20N2O4/c23-18(12-3-13-1-4-15(5-2-13)20(25)26)21-16-8-10-17(11-9-16)22-19(24)14-6-7-14/h1-2,4-5,8-11,14H,3,6-7,12H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeySBLOYZFVYSIJRE-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.30
Rot. Bonds7

About 4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid

4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid (PubChem CID 119180032) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid
PubChem CID119180032
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)Nc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H20N2O4/c23-18(12-3-13-1-4-15(5-2-13)20(25)26)21-16-8-10-17(11-9-16)22-19(24)14-6-7-14/h1-2,4-5,8-11,14H,3,6-7,12H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeySBLOYZFVYSIJRE-UHFFFAOYSA-N
XLogP3.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid
CID 119180120
3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid
CID 119252599
N-[4-(4-hydroxybutanoylamino)phenyl]cyclopropanecarboxamide
CID 79193047
N-[3-[3-(4-tert-butylphenyl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 55573150
4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid
CID 120549642
3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
CID 99819377
3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid
CID 62232243
N-[3-(3-phenylpropanoylamino)phenyl]cyclohexanecarboxamide
CID 17222847
N-[4-[3-(2-fluorophenyl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 41266031
N-[4-[2-(cyclopropylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 82262226
N-[4-(4-hydroxypentanoylamino)phenyl]cyclopropanecarboxamide
CID 79193207

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid (CID 119180032) is 4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)Nc1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of 4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid?
The InChIKey is SBLOYZFVYSIJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-18(12-3-13-1-4-15(5-2-13)20(25)26)21-16-8-10-17(11-9-16)22-19(24)14-6-7-14/h1-2,4-5,8-11,14H,3,6-7,12H2,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid?
4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119180032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).