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

C22H19N3O4 — CID 22626495

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(OC)cc2C(=O)O)cc1
InChIInChI=1S/C22H19N3O4/c1-29-15-10-11-17(19(12-15)22(27)28)16-4-2-3-5-18(16)21(26)25-14-8-6-13(7-9-14)20(23)24/h2-12H,1H3,(H3,23,24)(H,25,26)(H,27,28)
InChIKeyMJYKFNQCQHMUDK-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.60
Rot. Bonds6

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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid (PubChem CID 22626495) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
PubChem CID22626495
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(OC)cc2C(=O)O)cc1
InChIInChI=1S/C22H19N3O4/c1-29-15-10-11-17(19(12-15)22(27)28)16-4-2-3-5-18(16)21(26)25-14-8-6-13(7-9-14)20(23)24/h2-12H,1H3,(H3,23,24)(H,25,26)(H,27,28)
InChIKeyMJYKFNQCQHMUDK-UHFFFAOYSA-N
XLogP3.60
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.60
H-Bond Donors ≤ 54
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]phenyl]-5-methoxybenzoic 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-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-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626239
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-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate
CID 22626223
2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid
CID 22626252
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate
CID 22626536
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
CID 22626139

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid (CID 22626495) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(OC)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid?
The InChIKey is MJYKFNQCQHMUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-29-15-10-11-17(19(12-15)22(27)28)16-4-2-3-5-18(16)21(26)25-14-8-6-13(7-9-14)20(23)24/h2-12H,1H3,(H3,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid has a molecular weight of 389.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 22626495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).