2-(5-hexoxybenzimidazol-1-yl)acetic acid

C15H20N2O3 — CID 135220960

IUPAC2-(5-hexoxybenzimidazol-1-yl)acetic acid
SMILESCCCCCCOc1ccc2c(c1)ncn2CC(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-3-4-5-8-20-12-6-7-14-13(9-12)16-11-17(14)10-15(18)19/h6-7,9,11H,2-5,8,10H2,1H3,(H,18,19)
InChIKeyIHKZLSRDOSBEDH-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.08
Rot. Bonds8

About 2-(5-hexoxybenzimidazol-1-yl)acetic acid

2-(5-hexoxybenzimidazol-1-yl)acetic acid (PubChem CID 135220960) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(5-hexoxybenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-hexoxybenzimidazol-1-yl)acetic acid
PubChem CID135220960
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(5-hexoxybenzimidazol-1-yl)acetic acid
SMILESCCCCCCOc1ccc2c(c1)ncn2CC(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-3-4-5-8-20-12-6-7-14-13(9-12)16-11-17(14)10-15(18)19/h6-7,9,11H,2-5,8,10H2,1H3,(H,18,19)
InChIKeyIHKZLSRDOSBEDH-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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

2-(6-methoxybenzimidazol-1-yl)acetic acid
CID 84778979
4-(5-hexoxybenzimidazol-1-yl)aniline
CID 130424399
2-[5-(4-ethylpiperazin-1-yl)benzimidazol-1-yl]acetic acid
CID 83972284
[2-(5-decoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[2-(5-dodecoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[2-(5-heptoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[1-[hydroxy(methyl)phosphoryl]-2-(5-methoxybenzimidazol-1-yl)ethyl]phosphonic acid;[1-hydroxy-2-(5-nonoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid;[1-hydroxy-2-(5-octoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid;[1-hydroxy-1-phosphono-2-(5-undecoxybenzimidazol-1-yl)ethyl]phosphonic acid
CID 167593298
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-[5-[(3-ethoxy-3-oxopropyl)-methylamino]benzimidazol-1-yl]acetic acid
CID 83972316
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
4-decoxypyridine-2-carboxylic acid
CID 152529644
2,5-didodecoxybenzoic acid
CID 168826367

Frequently Asked Questions

What is the IUPAC name of 2-(5-hexoxybenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(5-hexoxybenzimidazol-1-yl)acetic acid (CID 135220960) is 2-(5-hexoxybenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-hexoxybenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(5-hexoxybenzimidazol-1-yl)acetic acid is CCCCCCOc1ccc2c(c1)ncn2CC(=O)O.
What is the InChIKey of 2-(5-hexoxybenzimidazol-1-yl)acetic acid?
The InChIKey is IHKZLSRDOSBEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-3-4-5-8-20-12-6-7-14-13(9-12)16-11-17(14)10-15(18)19/h6-7,9,11H,2-5,8,10H2,1H3,(H,18,19).
What are the key properties of 2-(5-hexoxybenzimidazol-1-yl)acetic acid?
2-(5-hexoxybenzimidazol-1-yl)acetic acid has a molecular weight of 276.34 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexoxybenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 135220960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).