1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole

C25H31N3O — CID 18885072

IUPAC1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
SMILESC=CCc1ccccc1OCCCn1c(C(C)N2CCCC2)nc2ccccc21
InChIInChI=1S/C25H31N3O/c1-3-11-21-12-4-7-15-24(21)29-19-10-18-28-23-14-6-5-13-22(23)26-25(28)20(2)27-16-8-9-17-27/h3-7,12-15,20H,1,8-11,16-19H2,2H3
InChIKeyIHHIJQCYMIOTOR-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.39
Rot. Bonds9

About 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole

1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole (PubChem CID 18885072) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
PubChem CID18885072
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
SMILESC=CCc1ccccc1OCCCn1c(C(C)N2CCCC2)nc2ccccc21
InChIInChI=1S/C25H31N3O/c1-3-11-21-12-4-7-15-24(21)29-19-10-18-28-23-14-6-5-13-22(23)26-25(28)20(2)27-16-8-9-17-27/h3-7,12-15,20H,1,8-11,16-19H2,2H3
InChIKeyIHHIJQCYMIOTOR-UHFFFAOYSA-N
XLogP5.39
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885319
N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970050
N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967385
1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885098
2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 96571436
1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885088
1-butyl-2-[(1S)-1-pyrrolidin-1-ylethyl]benzimidazole
CID 92735667
2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972747
2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole
CID 18885259
1-[4-(4-ethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885099
2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
CID 18885329
2-[1-(6-methoxynaphthalen-2-yl)ethyl]-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole
CID 16996364

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
The IUPAC name of 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole (CID 18885072) is 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole.
What is the SMILES notation for 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
The canonical SMILES for 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole is C=CCc1ccccc1OCCCn1c(C(C)N2CCCC2)nc2ccccc21.
What is the InChIKey of 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
The InChIKey is IHHIJQCYMIOTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-3-11-21-12-4-7-15-24(21)29-19-10-18-28-23-14-6-5-13-22(23)26-25(28)20(2)27-16-8-9-17-27/h3-7,12-15,20H,1,8-11,16-19H2,2H3.
What are the key properties of 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole has a molecular weight of 389.54 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole is sourced from PubChem (CID 18885072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).