2-(benzimidazol-1-yl)-2-hexoxyacetic acid

C15H20N2O3 — CID 175730599

IUPAC2-(benzimidazol-1-yl)-2-hexoxyacetic acid
SMILESCCCCCCOC(C(=O)O)n1cnc2ccccc21
InChIInChI=1S/C15H20N2O3/c1-2-3-4-7-10-20-14(15(18)19)17-11-16-12-8-5-6-9-13(12)17/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,18,19)
InChIKeyKOXZXTMAHNGHDH-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.22
Rot. Bonds8

About 2-(benzimidazol-1-yl)-2-hexoxyacetic acid

2-(benzimidazol-1-yl)-2-hexoxyacetic acid (PubChem CID 175730599) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-2-hexoxyacetic acid.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-2-hexoxyacetic acid
PubChem CID175730599
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(benzimidazol-1-yl)-2-hexoxyacetic acid
SMILESCCCCCCOC(C(=O)O)n1cnc2ccccc21
InChIInChI=1S/C15H20N2O3/c1-2-3-4-7-10-20-14(15(18)19)17-11-16-12-8-5-6-9-13(12)17/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,18,19)
InChIKeyKOXZXTMAHNGHDH-UHFFFAOYSA-N
XLogP3.22
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 57093206
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(2S)-2-(benzimidazol-1-yl)-N-butyl-N-methylpropanamide
CID 39115835
sodium;hydride;1-(1-phenyloctadecan-2-yl)benzimidazole
CID 173372966
3-(benzimidazol-1-yl)butanoic acid
CID 6486725
2-dodecoxy-3-phenoxypropanoic acid
CID 54526950
benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone
CID 70380679
2-(benzimidazol-1-yl)-3-oxobutanoyl chloride
CID 141411413
methyl 3-(benzimidazol-1-yl)butanoate
CID 43536389
2-(benzimidazol-1-ylmethylidene)heptanoic acid
CID 66764704
benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone
CID 4955702

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-2-hexoxyacetic acid?
The IUPAC name of 2-(benzimidazol-1-yl)-2-hexoxyacetic acid (CID 175730599) is 2-(benzimidazol-1-yl)-2-hexoxyacetic acid.
What is the SMILES notation for 2-(benzimidazol-1-yl)-2-hexoxyacetic acid?
The canonical SMILES for 2-(benzimidazol-1-yl)-2-hexoxyacetic acid is CCCCCCOC(C(=O)O)n1cnc2ccccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-2-hexoxyacetic acid?
The InChIKey is KOXZXTMAHNGHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-3-4-7-10-20-14(15(18)19)17-11-16-12-8-5-6-9-13(12)17/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,18,19).
What are the key properties of 2-(benzimidazol-1-yl)-2-hexoxyacetic acid?
2-(benzimidazol-1-yl)-2-hexoxyacetic acid has a molecular weight of 276.34 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-2-hexoxyacetic acid is sourced from PubChem (CID 175730599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).