5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid

C23H20N4O4 — CID 22626009

IUPAC5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(NC(C)=O)cc2C(=O)O)cc1
InChIInChI=1S/C23H20N4O4/c1-13(28)26-16-10-11-18(20(12-16)23(30)31)17-4-2-3-5-19(17)22(29)27-15-8-6-14(7-9-15)21(24)25/h2-12H,1H3,(H3,24,25)(H,26,28)(H,27,29)(H,30,31)
InChIKeyUHQJRDDXSNHCJF-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.55
Rot. Bonds6

About 5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid

5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid (PubChem CID 22626009) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
PubChem CID22626009
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(NC(C)=O)cc2C(=O)O)cc1
InChIInChI=1S/C23H20N4O4/c1-13(28)26-16-10-11-18(20(12-16)23(30)31)17-4-2-3-5-19(17)22(29)27-15-8-6-14(7-9-15)21(24)25/h2-12H,1H3,(H3,24,25)(H,26,28)(H,27,29)(H,30,31)
InChIKeyUHQJRDDXSNHCJF-UHFFFAOYSA-N
XLogP3.55
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 139928723
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626239
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
2-[2-[(4-acetamidophenyl)carbamoyl]phenyl]benzoic acid
CID 1113667
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
CID 22626139
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The IUPAC name of 5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid (CID 22626009) is 5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(NC(C)=O)cc2C(=O)O)cc1.
What is the InChIKey of 5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The InChIKey is UHQJRDDXSNHCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-13(28)26-16-10-11-18(20(12-16)23(30)31)17-4-2-3-5-19(17)22(29)27-15-8-6-14(7-9-15)21(24)25/h2-12H,1H3,(H3,24,25)(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid has a molecular weight of 416.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 22626009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).