3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid

C21H22BrN3O3 — CID 172789945

IUPAC3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)Nc2nc3ccccc3n2CCCCCCBr)c1
InChIInChI=1S/C21H22BrN3O3/c22-12-5-1-2-6-13-25-18-11-4-3-10-17(18)23-21(25)24-19(26)15-8-7-9-16(14-15)20(27)28/h3-4,7-11,14H,1-2,5-6,12-13H2,(H,27,28)(H,23,24,26)
InChIKeyPKQSCIPPMTXTJW-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.94
Rot. Bonds9

About 3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid

3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid (PubChem CID 172789945) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid
PubChem CID172789945
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)Nc2nc3ccccc3n2CCCCCCBr)c1
InChIInChI=1S/C21H22BrN3O3/c22-12-5-1-2-6-13-25-18-11-4-3-10-17(18)23-21(25)24-19(26)15-8-7-9-16(14-15)20(27)28/h3-4,7-11,14H,1-2,5-6,12-13H2,(H,27,28)(H,23,24,26)
InChIKeyPKQSCIPPMTXTJW-UHFFFAOYSA-N
XLogP4.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 21449929
3-methyl-N-(1-propylbenzimidazol-2-yl)benzamide
CID 8914480
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861
3-amino-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 119770789
methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate
CID 68792716
ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
CID 159428795
3-amino-N-(1-methylbenzimidazol-2-yl)benzamide
CID 110474422
3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide
CID 1492393
3-tert-butyl-N-(1-methylbenzimidazol-2-yl)benzamide
CID 139382529
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-(methylsulfonylmethyl)benzamide
CID 46823553
3-ethoxy-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]benzamide
CID 35592391
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]benzamide
CID 1111773

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid (CID 172789945) is 3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid is O=C(O)c1cccc(C(=O)Nc2nc3ccccc3n2CCCCCCBr)c1.
What is the InChIKey of 3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is PKQSCIPPMTXTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c22-12-5-1-2-6-13-25-18-11-4-3-10-17(18)23-21(25)24-19(26)15-8-7-9-16(14-15)20(27)28/h3-4,7-11,14H,1-2,5-6,12-13H2,(H,27,28)(H,23,24,26).
What are the key properties of 3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid?
3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 444.33 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 172789945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).