1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole

C30H36N2O2 — CID 16996279

IUPAC1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
SMILESCOc1cccc(OCCCCn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)c1
InChIInChI=1S/C30H36N2O2/c1-22(2)20-24-14-16-25(17-15-24)23(3)30-31-28-12-5-6-13-29(28)32(30)18-7-8-19-34-27-11-9-10-26(21-27)33-4/h5-6,9-17,21-23H,7-8,18-20H2,1-4H3
InChIKeyXWERCWOCRBIHDA-UHFFFAOYSA-N
MW456.63 g/mol
LogP7.25
Rot. Bonds11

About 1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole

1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole (PubChem CID 16996279) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
PubChem CID16996279
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
SMILESCOc1cccc(OCCCCn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)c1
InChIInChI=1S/C30H36N2O2/c1-22(2)20-24-14-16-25(17-15-24)23(3)30-31-28-12-5-6-13-29(28)32(30)18-7-8-19-34-27-11-9-10-26(21-27)33-4/h5-6,9-17,21-23H,7-8,18-20H2,1-4H3
InChIKeyXWERCWOCRBIHDA-UHFFFAOYSA-N
XLogP7.25
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 57.25
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-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 16996265
1-[4-(4-methylphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 18879423
1-heptyl-2-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 94366017
2-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-1-nonylbenzimidazole
CID 94366022
1-hexyl-2-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 7005495
1-hexyl-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 3851676
1-butyl-2-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 7011097
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole
CID 16996402
N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16968167
N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972591
1-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethanol
CID 16995356
N-[1-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970219

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?
The IUPAC name of 1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole (CID 16996279) is 1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole.
What is the SMILES notation for 1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?
The canonical SMILES for 1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole is COc1cccc(OCCCCn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)c1.
What is the InChIKey of 1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?
The InChIKey is XWERCWOCRBIHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-22(2)20-24-14-16-25(17-15-24)23(3)30-31-28-12-5-6-13-29(28)32(30)18-7-8-19-34-27-11-9-10-26(21-27)33-4/h5-6,9-17,21-23H,7-8,18-20H2,1-4H3.
What are the key properties of 1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?
1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole has a molecular weight of 456.63 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenoxy)butyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole is sourced from PubChem (CID 16996279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).