1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine

C23H24N3O+ — CID 6961698

IUPAC1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
SMILESNc1n(CCOc2ccccc2)c2ccccc2[n+]1CCc1ccccc1
InChIInChI=1S/C23H23N3O/c24-23-25(16-15-19-9-3-1-4-10-19)21-13-7-8-14-22(21)26(23)17-18-27-20-11-5-2-6-12-20/h1-14,24H,15-18H2/p+1
InChIKeyGFSADOQUEFJNOZ-UHFFFAOYSA-O
MW358.47 g/mol
LogP3.83
Rot. Bonds7

About 1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine

1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine (PubChem CID 6961698) has the molecular formula C23H24N3O+ and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
PubChem CID6961698
Molecular FormulaC23H24N3O+
Molecular Weight358.47 g/mol
Exact Mass358.19
IUPAC Name1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
SMILESNc1n(CCOc2ccccc2)c2ccccc2[n+]1CCc1ccccc1
InChIInChI=1S/C23H23N3O/c24-23-25(16-15-19-9-3-1-4-10-19)21-13-7-8-14-22(21)26(23)17-18-27-20-11-5-2-6-12-20/h1-14,24H,15-18H2/p+1
InChIKeyGFSADOQUEFJNOZ-UHFFFAOYSA-O
XLogP3.83
TPSA44.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
CID 163331965
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589
1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 44660355
1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 163331869
1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972
1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
CID 163331868
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
CID 7308203
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol
CID 3614986
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine?
The IUPAC name of 1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine (CID 6961698) is 1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine.
What is the SMILES notation for 1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine?
The canonical SMILES for 1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine is Nc1n(CCOc2ccccc2)c2ccccc2[n+]1CCc1ccccc1.
What is the InChIKey of 1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine?
The InChIKey is GFSADOQUEFJNOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O/c24-23-25(16-15-19-9-3-1-4-10-19)21-13-7-8-14-22(21)26(23)17-18-27-20-11-5-2-6-12-20/h1-14,24H,15-18H2/p+1.
What are the key properties of 1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine?
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine has a molecular weight of 358.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine is sourced from PubChem (CID 6961698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).