1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole

C26H34N2O — CID 16996626

IUPAC1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole
SMILESCCC(C)c1ccc(OCCCn2c(C3CCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C26H34N2O/c1-3-20(2)21-14-16-23(17-15-21)29-19-9-18-28-25-13-8-7-12-24(25)27-26(28)22-10-5-4-6-11-22/h7-8,12-17,20,22H,3-6,9-11,18-19H2,1-2H3
InChIKeyIUWQMOFHTWHHSP-UHFFFAOYSA-N
MW390.57 g/mol
LogP7.07
Rot. Bonds8

About 1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole

1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole (PubChem CID 16996626) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole.

Molecular Properties

Compound Name1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole
PubChem CID16996626
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole
SMILESCCC(C)c1ccc(OCCCn2c(C3CCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C26H34N2O/c1-3-20(2)21-14-16-23(17-15-21)29-19-9-18-28-25-13-8-7-12-24(25)27-26(28)22-10-5-4-6-11-22/h7-8,12-17,20,22H,3-6,9-11,18-19H2,1-2H3
InChIKeyIUWQMOFHTWHHSP-UHFFFAOYSA-N
XLogP7.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazole
CID 16996717
2-cyclohexyl-1-[3-(3-methoxyphenoxy)propyl]benzimidazole
CID 16996621
2-cyclopropyl-1-(3-phenoxypropyl)benzimidazole;hydrochloride
CID 16615456
4-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 17005238
2-cyclopropyl-1-(4-phenoxybutyl)benzimidazole
CID 18878621
2-cyclohexyl-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole
CID 16996610
2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole
CID 17001214
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 17000955
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
CID 16996938
4-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17004549
1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997767
(4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 40852381

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole?
The IUPAC name of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole (CID 16996626) is 1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole.
What is the SMILES notation for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole?
The canonical SMILES for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole is CCC(C)c1ccc(OCCCn2c(C3CCCCC3)nc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole?
The InChIKey is IUWQMOFHTWHHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O/c1-3-20(2)21-14-16-23(17-15-21)29-19-9-18-28-25-13-8-7-12-24(25)27-26(28)22-10-5-4-6-11-22/h7-8,12-17,20,22H,3-6,9-11,18-19H2,1-2H3.
What are the key properties of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole?
1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole has a molecular weight of 390.57 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole is sourced from PubChem (CID 16996626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).