1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole

C25H33N3O — CID 18885088

IUPAC1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
SMILESCc1ccc(C)c(OCCCCn2c(C(C)N3CCCC3)nc3ccccc32)c1
InChIInChI=1S/C25H33N3O/c1-19-12-13-20(2)24(18-19)29-17-9-8-16-28-23-11-5-4-10-22(23)26-25(28)21(3)27-14-6-7-15-27/h4-5,10-13,18,21H,6-9,14-17H2,1-3H3
InChIKeyDJDMABPLTDZRQG-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.67
Rot. Bonds8

About 1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole

1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole (PubChem CID 18885088) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
PubChem CID18885088
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
SMILESCc1ccc(C)c(OCCCCn2c(C(C)N3CCCC3)nc3ccccc32)c1
InChIInChI=1S/C25H33N3O/c1-19-12-13-20(2)24(18-19)29-17-9-8-16-28-23-11-5-4-10-22(23)26-25(28)21(3)27-14-6-7-15-27/h4-5,10-13,18,21H,6-9,14-17H2,1-3H3
InChIKeyDJDMABPLTDZRQG-UHFFFAOYSA-N
XLogP5.67
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole
CID 18885294
4-[1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]morpholine
CID 18885104
1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885098
N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclopropanecarboxamide
CID 16969723
1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole
CID 18885216
1-[4-(4-ethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885099
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885072
1-butyl-2-[(1S)-1-pyrrolidin-1-ylethyl]benzimidazole
CID 92735667
2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885319
2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole
CID 18885264
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
The IUPAC name of 1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole (CID 18885088) is 1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole.
What is the SMILES notation for 1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
The canonical SMILES for 1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole is Cc1ccc(C)c(OCCCCn2c(C(C)N3CCCC3)nc3ccccc32)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
The InChIKey is DJDMABPLTDZRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-19-12-13-20(2)24(18-19)29-17-9-8-16-28-23-11-5-4-10-22(23)26-25(28)21(3)27-14-6-7-15-27/h4-5,10-13,18,21H,6-9,14-17H2,1-3H3.
What are the key properties of 1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole?
1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole has a molecular weight of 391.56 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole is sourced from PubChem (CID 18885088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).