3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid

C19H18N4O2 — CID 19376756

IUPAC3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3cnc(CCC(=O)O)[nH]3)cc2)cc1
InChIInChI=1S/C19H18N4O2/c20-19(21)15-7-3-13(4-8-15)12-1-5-14(6-2-12)16-11-22-17(23-16)9-10-18(24)25/h1-8,11H,9-10H2,(H3,20,21)(H,22,23)(H,24,25)
InChIKeyHWJJUQFSCCYXSH-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.04
Rot. Bonds6

About 3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid

3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid (PubChem CID 19376756) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
PubChem CID19376756
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3cnc(CCC(=O)O)[nH]3)cc2)cc1
InChIInChI=1S/C19H18N4O2/c20-19(21)15-7-3-13(4-8-15)12-1-5-14(6-2-12)16-11-22-17(23-16)9-10-18(24)25/h1-8,11H,9-10H2,(H3,20,21)(H,22,23)(H,24,25)
InChIKeyHWJJUQFSCCYXSH-UHFFFAOYSA-N
XLogP3.04
TPSA115.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid (CID 19376756) is 3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(-c3cnc(CCC(=O)O)[nH]3)cc2)cc1.
What is the InChIKey of 3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid?
The InChIKey is HWJJUQFSCCYXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c20-19(21)15-7-3-13(4-8-15)12-1-5-14(6-2-12)16-11-22-17(23-16)9-10-18(24)25/h1-8,11H,9-10H2,(H3,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid?
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid is sourced from PubChem (CID 19376756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).