4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid

C21H22N4O2 — CID 4915243

IUPAC4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid
SMILESN/C(=N\C1CCCCC1)c1ccc2nc(-c3ccc(C(=O)O)cc3)[nH]c2c1
InChIInChI=1S/C21H22N4O2/c22-19(23-16-4-2-1-3-5-16)15-10-11-17-18(12-15)25-20(24-17)13-6-8-14(9-7-13)21(26)27/h6-12,16H,1-5H2,(H2,22,23)(H,24,25)(H,26,27)
InChIKeyXAVAUWOUKKDEPF-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.97
Rot. Bonds4

About 4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid

4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid (PubChem CID 4915243) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid
PubChem CID4915243
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid
SMILESN/C(=N\C1CCCCC1)c1ccc2nc(-c3ccc(C(=O)O)cc3)[nH]c2c1
InChIInChI=1S/C21H22N4O2/c22-19(23-16-4-2-1-3-5-16)15-10-11-17-18(12-15)25-20(24-17)13-6-8-14(9-7-13)21(26)27/h6-12,16H,1-5H2,(H2,22,23)(H,24,25)(H,26,27)
InChIKeyXAVAUWOUKKDEPF-UHFFFAOYSA-N
XLogP3.97
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.97
H-Bond Donors ≤ 53
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

N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide
CID 70557847
N'-cyclohexyl-2-[5-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 70557846
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 147189272
N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide
CID 11181762
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
CID 17385553
N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
CID 146521829
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
N'-cyclopentyl-2-[5-[4-[(cyclopentylhydrazinylidene)methyl]phenyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 57375837
2-(4-aminophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 11359566
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168602752

Frequently Asked Questions

What is the IUPAC name of 4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid (CID 4915243) is 4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid is N/C(=N\C1CCCCC1)c1ccc2nc(-c3ccc(C(=O)O)cc3)[nH]c2c1.
What is the InChIKey of 4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid?
The InChIKey is XAVAUWOUKKDEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c22-19(23-16-4-2-1-3-5-16)15-10-11-17-18(12-15)25-20(24-17)13-6-8-14(9-7-13)21(26)27/h6-12,16H,1-5H2,(H2,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid?
4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 4915243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).