2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid

C21H16ClN3O3 — CID 22626426

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C21H16ClN3O3/c22-13-7-10-17(21(27)28)18(11-13)15-3-1-2-4-16(15)20(26)25-14-8-5-12(6-9-14)19(23)24/h1-11H,(H3,23,24)(H,25,26)(H,27,28)
InChIKeyRLWVEYQOWAQNNX-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.24
Rot. Bonds5

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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid (PubChem CID 22626426) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
PubChem CID22626426
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C21H16ClN3O3/c22-13-7-10-17(21(27)28)18(11-13)15-3-1-2-4-16(15)20(26)25-14-8-5-12(6-9-14)19(23)24/h1-11H,(H3,23,24)(H,25,26)(H,27,28)
InChIKeyRLWVEYQOWAQNNX-UHFFFAOYSA-N
XLogP4.24
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.24
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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Related Compounds

5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626239
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]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 59879871
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid
CID 22626370
2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid
CID 22626570
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid (CID 22626426) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2cc(Cl)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid?
The InChIKey is RLWVEYQOWAQNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c22-13-7-10-17(21(27)28)18(11-13)15-3-1-2-4-16(15)20(26)25-14-8-5-12(6-9-14)19(23)24/h1-11H,(H3,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid has a molecular weight of 393.83 g/mol, XLogP of 4.24, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid is sourced from PubChem (CID 22626426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).