2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid

C14H15N3O3 — CID 3132071

IUPAC2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H15N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h1-2,4-5,7,9-10H,3,6,8H2,(H,16,18)(H,19,20)
InChIKeyKYGDDLIEAZVTOY-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.40
Rot. Bonds6

About 2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid

2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid (PubChem CID 3132071) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid
PubChem CID3132071
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H15N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h1-2,4-5,7,9-10H,3,6,8H2,(H,16,18)(H,19,20)
InChIKeyKYGDDLIEAZVTOY-UHFFFAOYSA-N
XLogP1.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid (CID 3132071) is 2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid is O=C(O)c1ccccc1C(=O)NCCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid?
The InChIKey is KYGDDLIEAZVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h1-2,4-5,7,9-10H,3,6,8H2,(H,16,18)(H,19,20).
What are the key properties of 2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid?
2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 3132071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).