1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine

C19H24N3O2+ — CID 3280118

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
SMILESCCC[n+]1c(N)n(CCOc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C19H23N3O2/c1-3-12-21-17-6-4-5-7-18(17)22(19(21)20)13-14-24-16-10-8-15(23-2)9-11-16/h4-11,20H,3,12-14H2,1-2H3/p+1
InChIKeyPTWKKKSNTGCGKY-UHFFFAOYSA-O
MW326.42 g/mol
LogP3.01
Rot. Bonds7

About 1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine

1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine (PubChem CID 3280118) has the molecular formula C19H24N3O2+ and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
PubChem CID3280118
Molecular FormulaC19H24N3O2+
Molecular Weight326.42 g/mol
Exact Mass326.19
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
SMILESCCC[n+]1c(N)n(CCOc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C19H23N3O2/c1-3-12-21-17-6-4-5-7-18(17)22(19(21)20)13-14-24-16-10-8-15(23-2)9-11-16/h4-11,20H,3,12-14H2,1-2H3/p+1
InChIKeyPTWKKKSNTGCGKY-UHFFFAOYSA-O
XLogP3.01
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.01
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-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
CID 7308203
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
CID 163331965
1-[2-(4-ethylphenoxy)ethyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole
CID 16998482
2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol
CID 3614986
1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
CID 163331868

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine (CID 3280118) is 1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine is CCC[n+]1c(N)n(CCOc2ccc(OC)cc2)c2ccccc21.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine?
The InChIKey is PTWKKKSNTGCGKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O2/c1-3-12-21-17-6-4-5-7-18(17)22(19(21)20)13-14-24-16-10-8-15(23-2)9-11-16/h4-11,20H,3,12-14H2,1-2H3/p+1.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine?
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine has a molecular weight of 326.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine is sourced from PubChem (CID 3280118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).