1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine

C20H26N3O2+ — CID 2243537

IUPAC1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
SMILESCCCC[n+]1c(N)n(CCOc2ccccc2OC)c2ccccc21
InChIInChI=1S/C20H25N3O2/c1-3-4-13-22-16-9-5-6-10-17(16)23(20(22)21)14-15-25-19-12-8-7-11-18(19)24-2/h5-12,21H,3-4,13-15H2,1-2H3/p+1
InChIKeySKEYWFVHTUBBHY-UHFFFAOYSA-O
MW340.45 g/mol
LogP3.40
Rot. Bonds8

About 1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine

1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine (PubChem CID 2243537) has the molecular formula C20H26N3O2+ and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine.

Molecular Properties

Compound Name1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
PubChem CID2243537
Molecular FormulaC20H26N3O2+
Molecular Weight340.45 g/mol
Exact Mass340.20
IUPAC Name1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
SMILESCCCC[n+]1c(N)n(CCOc2ccccc2OC)c2ccccc21
InChIInChI=1S/C20H25N3O2/c1-3-4-13-22-16-9-5-6-10-17(16)23(20(22)21)14-15-25-19-12-8-7-11-18(19)24-2/h5-12,21H,3-4,13-15H2,1-2H3/p+1
InChIKeySKEYWFVHTUBBHY-UHFFFAOYSA-O
XLogP3.40
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 2068605
(2S)-1-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 7120955
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium
CID 7371915
2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol
CID 3614986
1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
CID 3526735
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-amine
CID 2984464
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-imine
CID 2984680
1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine
CID 7372150
1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine?
The IUPAC name of 1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine (CID 2243537) is 1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine.
What is the SMILES notation for 1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine?
The canonical SMILES for 1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine is CCCC[n+]1c(N)n(CCOc2ccccc2OC)c2ccccc21.
What is the InChIKey of 1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine?
The InChIKey is SKEYWFVHTUBBHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O2/c1-3-4-13-22-16-9-5-6-10-17(16)23(20(22)21)14-15-25-19-12-8-7-11-18(19)24-2/h5-12,21H,3-4,13-15H2,1-2H3/p+1.
What are the key properties of 1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine?
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine has a molecular weight of 340.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine is sourced from PubChem (CID 2243537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).