1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole

C25H33N3O — CID 18885573

IUPAC1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
SMILESCc1ccc(OCCCn2c(CCCN3CCCC3)nc3ccccc32)c(C)c1
InChIInChI=1S/C25H33N3O/c1-20-12-13-24(21(2)19-20)29-18-8-17-28-23-10-4-3-9-22(23)26-25(28)11-7-16-27-14-5-6-15-27/h3-4,9-10,12-13,19H,5-8,11,14-18H2,1-2H3
InChIKeyPRENGPACYOTCQG-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.15
Rot. Bonds9

About 1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole

1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole (PubChem CID 18885573) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole.

Molecular Properties

Compound Name1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
PubChem CID18885573
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
SMILESCc1ccc(OCCCn2c(CCCN3CCCC3)nc3ccccc32)c(C)c1
InChIInChI=1S/C25H33N3O/c1-20-12-13-24(21(2)19-20)29-18-8-17-28-23-10-4-3-9-22(23)26-25(28)11-7-16-27-14-5-6-15-27/h3-4,9-10,12-13,19H,5-8,11,14-18H2,1-2H3
InChIKeyPRENGPACYOTCQG-UHFFFAOYSA-N
XLogP5.15
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.15
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

1-[3-(4-methylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885587
2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 18885649
2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18885688
2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
CID 16995586
4-[[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]morpholine
CID 18885145
2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
CID 18885679
1-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-phenylethyl)benzimidazole
CID 16999468
2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885599
2-[(4-chlorophenyl)methyl]-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
CID 18878462
N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide
CID 16989213
N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide
CID 16992424
2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole
CID 18885663

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole?
The IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole (CID 18885573) is 1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole.
What is the SMILES notation for 1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole?
The canonical SMILES for 1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole is Cc1ccc(OCCCn2c(CCCN3CCCC3)nc3ccccc32)c(C)c1.
What is the InChIKey of 1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole?
The InChIKey is PRENGPACYOTCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-20-12-13-24(21(2)19-20)29-18-8-17-28-23-10-4-3-9-22(23)26-25(28)11-7-16-27-14-5-6-15-27/h3-4,9-10,12-13,19H,5-8,11,14-18H2,1-2H3.
What are the key properties of 1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole?
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole has a molecular weight of 391.56 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole is sourced from PubChem (CID 18885573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).