3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid

C18H15N3O3 — CID 91647007

IUPAC3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C18H15N3O3/c22-17(20-11-13-2-1-3-15(10-13)18(23)24)14-4-6-16(7-5-14)21-9-8-19-12-21/h1-10,12H,11H2,(H,20,22)(H,23,24)
InChIKeyBRKFWZFKPBPTNG-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.50
Rot. Bonds5

About 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid

3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid (PubChem CID 91647007) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid
PubChem CID91647007
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C18H15N3O3/c22-17(20-11-13-2-1-3-15(10-13)18(23)24)14-4-6-16(7-5-14)21-9-8-19-12-21/h1-10,12H,11H2,(H,20,22)(H,23,24)
InChIKeyBRKFWZFKPBPTNG-UHFFFAOYSA-N
XLogP2.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid (CID 91647007) is 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)c2ccc(-n3ccnc3)cc2)c1.
What is the InChIKey of 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid?
The InChIKey is BRKFWZFKPBPTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-17(20-11-13-2-1-3-15(10-13)18(23)24)14-4-6-16(7-5-14)21-9-8-19-12-21/h1-10,12H,11H2,(H,20,22)(H,23,24).
What are the key properties of 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid?
3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 91647007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).