3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid

C17H17N3O3 — CID 70881430

IUPAC3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid
SMILESNc1nc2ccccc2n1CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17N3O3/c18-17-19-14-7-1-2-8-15(14)20(17)9-4-10-23-13-6-3-5-12(11-13)16(21)22/h1-3,5-8,11H,4,9-10H2,(H2,18,19)(H,21,22)
InChIKeyCSDRXFPVBBPCRZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.79
Rot. Bonds6

About 3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid

3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid (PubChem CID 70881430) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid
PubChem CID70881430
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid
SMILESNc1nc2ccccc2n1CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17N3O3/c18-17-19-14-7-1-2-8-15(14)20(17)9-4-10-23-13-6-3-5-12(11-13)16(21)22/h1-3,5-8,11H,4,9-10H2,(H2,18,19)(H,21,22)
InChIKeyCSDRXFPVBBPCRZ-UHFFFAOYSA-N
XLogP2.79
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
6-chloro-1-(3-phenoxypropyl)benzimidazol-2-amine
CID 115470592
1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine
CID 2990608
5-methyl-1-(3-phenoxypropyl)benzimidazol-2-amine
CID 62378956
3-(2-indazol-1-ylethoxy)benzoic acid
CID 62141673
[1-(4-phenoxybutyl)benzimidazol-2-yl]methanol
CID 2945062
3-(2-indol-1-ylethoxy)benzoic acid
CID 43532512
N-[2-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975792
2-amino-1-butylbenzimidazole-5-carboxylic acid
CID 91671806
3-methyl-N-[[1-(3-phenoxypropyl)benzimidazol-2-yl]methyl]benzamide
CID 17007320
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-propoxybenzamide
CID 55794237
3-methyl-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007362

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid?
The IUPAC name of 3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid (CID 70881430) is 3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid is Nc1nc2ccccc2n1CCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid?
The InChIKey is CSDRXFPVBBPCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c18-17-19-14-7-1-2-8-15(14)20(17)9-4-10-23-13-6-3-5-12(11-13)16(21)22/h1-3,5-8,11H,4,9-10H2,(H2,18,19)(H,21,22).
What are the key properties of 3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid?
3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 70881430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).