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

C23H22N4O3 — CID 22626541

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(CNC)ccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H22N4O3/c1-26-13-14-6-11-18(17-4-2-3-5-19(17)23(29)30)20(12-14)22(28)27-16-9-7-15(8-10-16)21(24)25/h2-12,26H,13H2,1H3,(H3,24,25)(H,27,28)(H,29,30)
InChIKeyGBWRWWXUQONVDH-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.31
Rot. Bonds7

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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid (PubChem CID 22626541) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
PubChem CID22626541
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(CNC)ccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H22N4O3/c1-26-13-14-6-11-18(17-4-2-3-5-19(17)23(29)30)20(12-14)22(28)27-16-9-7-15(8-10-16)21(24)25/h2-12,26H,13H2,1H3,(H3,24,25)(H,27,28)(H,29,30)
InChIKeyGBWRWWXUQONVDH-UHFFFAOYSA-N
XLogP3.31
TPSA128.30 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.31
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'}

Analyze 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626239
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 139928723
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626513
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560
2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid
CID 22626570
2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid
CID 22626370
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid (CID 22626541) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(CNC)ccc2-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid?
The InChIKey is GBWRWWXUQONVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-26-13-14-6-11-18(17-4-2-3-5-19(17)23(29)30)20(12-14)22(28)27-16-9-7-15(8-10-16)21(24)25/h2-12,26H,13H2,1H3,(H3,24,25)(H,27,28)(H,29,30).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid is sourced from PubChem (CID 22626541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).