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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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).