2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid

C24H22N4O3 — CID 22098236

IUPAC2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(CCn3c(=O)n(CC(=O)O)c4ccccc43)cc2)cc1
InChIInChI=1S/C24H22N4O3/c25-23(26)19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-14-27-20-3-1-2-4-21(20)28(24(27)31)15-22(29)30/h1-12H,13-15H2,(H3,25,26)(H,29,30)
InChIKeyXYYDIGVZFYLTQG-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.08
Rot. Bonds7

About 2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid

2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid (PubChem CID 22098236) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid
PubChem CID22098236
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(CCn3c(=O)n(CC(=O)O)c4ccccc43)cc2)cc1
InChIInChI=1S/C24H22N4O3/c25-23(26)19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-14-27-20-3-1-2-4-21(20)28(24(27)31)15-22(29)30/h1-12H,13-15H2,(H3,25,26)(H,29,30)
InChIKeyXYYDIGVZFYLTQG-UHFFFAOYSA-N
XLogP3.08
TPSA114.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid (CID 22098236) is 2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid is [H]/N=C(\N)c1ccc(-c2ccc(CCn3c(=O)n(CC(=O)O)c4ccccc43)cc2)cc1.
What is the InChIKey of 2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid?
The InChIKey is XYYDIGVZFYLTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c25-23(26)19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-14-27-20-3-1-2-4-21(20)28(24(27)31)15-22(29)30/h1-12H,13-15H2,(H3,25,26)(H,29,30).
What are the key properties of 2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid?
2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid has a molecular weight of 414.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(4-carbamimidoylphenyl)phenyl]ethyl]-2-oxobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 22098236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).