1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole

C24H31N3O2 — CID 18885098

IUPAC1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
SMILESCOc1ccc(OCCCCn2c(C(C)N3CCCC3)nc3ccccc32)cc1
InChIInChI=1S/C24H31N3O2/c1-19(26-15-5-6-16-26)24-25-22-9-3-4-10-23(22)27(24)17-7-8-18-29-21-13-11-20(28-2)12-14-21/h3-4,9-14,19H,5-8,15-18H2,1-2H3
InChIKeyPTBBAEDQDQKJGY-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.06
Rot. Bonds9

About 1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole

1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole (PubChem CID 18885098) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
PubChem CID18885098
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
SMILESCOc1ccc(OCCCCn2c(C(C)N3CCCC3)nc3ccccc32)cc1
InChIInChI=1S/C24H31N3O2/c1-19(26-15-5-6-16-26)24-25-22-9-3-4-10-23(22)27(24)17-7-8-18-29-21-13-11-20(28-2)12-14-21/h3-4,9-14,19H,5-8,15-18H2,1-2H3
InChIKeyPTBBAEDQDQKJGY-UHFFFAOYSA-N
XLogP5.06
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-(2-phenoxyethyl)-2-[(1S)-1-piperidin-1-ylethyl]benzimidazole
CID 40634309
1-[2-(3-methoxyphenoxy)ethyl]-2-[(1S)-1-piperidin-1-ylethyl]benzimidazole
CID 96571175
1-[3-(4-methoxyphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996549
1-butyl-2-[(1S)-1-pyrrolidin-1-ylethyl]benzimidazole
CID 92735667
2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole
CID 18885264
1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885088
2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 96571436
2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole
CID 18885259
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885072
2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885319

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
The IUPAC name of 1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole (CID 18885098) is 1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole.
What is the SMILES notation for 1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
The canonical SMILES for 1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole is COc1ccc(OCCCCn2c(C(C)N3CCCC3)nc3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
The InChIKey is PTBBAEDQDQKJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-19(26-15-5-6-16-26)24-25-22-9-3-4-10-23(22)27(24)17-7-8-18-29-21-13-11-20(28-2)12-14-21/h3-4,9-14,19H,5-8,15-18H2,1-2H3.
What are the key properties of 1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole has a molecular weight of 393.53 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole is sourced from PubChem (CID 18885098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).