4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid

C21H22N2O4 — CID 119180120

IUPAC4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22N2O4/c24-19(12-5-15-3-6-17(7-4-15)21(26)27)22-18-10-8-16(9-11-18)20(25)23-13-1-2-14-23/h3-4,6-11H,1-2,5,12-14H2,(H,22,24)(H,26,27)
InChIKeyOHIWSUBXNQRVNU-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.19
Rot. Bonds6

About 4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid

4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid (PubChem CID 119180120) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid
PubChem CID119180120
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22N2O4/c24-19(12-5-15-3-6-17(7-4-15)21(26)27)22-18-10-8-16(9-11-18)20(25)23-13-1-2-14-23/h3-4,6-11H,1-2,5,12-14H2,(H,22,24)(H,26,27)
InChIKeyOHIWSUBXNQRVNU-UHFFFAOYSA-N
XLogP3.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 17148804
N-[4-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839493
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 110602623
N,N'-bis[4-(piperidine-1-carbonyl)phenyl]nonanediamide
CID 43878316
N-[3-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54837346
4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid
CID 119180032
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
N-[4-(azepane-1-carbonyl)phenyl]-3-(2-chlorophenyl)propanamide
CID 17199159
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921
2-(4-chlorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 17173032
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 99968197
3-(4-fluorophenyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide
CID 110633755

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid (CID 119180120) is 4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)Nc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of 4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid?
The InChIKey is OHIWSUBXNQRVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19(12-5-15-3-6-17(7-4-15)21(26)27)22-18-10-8-16(9-11-18)20(25)23-13-1-2-14-23/h3-4,6-11H,1-2,5,12-14H2,(H,22,24)(H,26,27).
What are the key properties of 4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid?
4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid is sourced from PubChem (CID 119180120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).