6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole

C34H44N2O2 — CID 67095641

IUPAC6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole
SMILESCCCCOc1ccc2nc(CCc3ccc(OCCCCc4ccc(C)cc4)cc3)n(CCCC)c2c1
InChIInChI=1S/C34H44N2O2/c1-4-6-23-36-33-26-31(38-24-7-5-2)20-21-32(33)35-34(36)22-17-29-15-18-30(19-16-29)37-25-9-8-10-28-13-11-27(3)12-14-28/h11-16,18-21,26H,4-10,17,22-25H2,1-3H3
InChIKeyNULAEZZRVUSRFM-UHFFFAOYSA-N
MW512.74 g/mol
LogP8.51
Rot. Bonds16

About 6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole

6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole (PubChem CID 67095641) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is 6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole.

Molecular Properties

Compound Name6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole
PubChem CID67095641
Molecular FormulaC34H44N2O2
Molecular Weight512.74 g/mol
Exact Mass512.34
IUPAC Name6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole
SMILESCCCCOc1ccc2nc(CCc3ccc(OCCCCc4ccc(C)cc4)cc3)n(CCCC)c2c1
InChIInChI=1S/C34H44N2O2/c1-4-6-23-36-33-26-31(38-24-7-5-2)20-21-32(33)35-34(36)22-17-29-15-18-30(19-16-29)37-25-9-8-10-28-13-11-27(3)12-14-28/h11-16,18-21,26H,4-10,17,22-25H2,1-3H3
InChIKeyNULAEZZRVUSRFM-UHFFFAOYSA-N
XLogP8.51
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 58.51
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-[(4-ethylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 16998389
1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
CID 59699119
2-benzyl-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18879081
N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 58967341
1-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988292
1-[3-(4-ethylphenoxy)propyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997919
1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole
CID 59699143
2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084001
1-hexoxy-4-pentylbenzene
CID 54277450
1-butyl-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998302
3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole?
The IUPAC name of 6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole (CID 67095641) is 6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole.
What is the SMILES notation for 6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole?
The canonical SMILES for 6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole is CCCCOc1ccc2nc(CCc3ccc(OCCCCc4ccc(C)cc4)cc3)n(CCCC)c2c1.
What is the InChIKey of 6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole?
The InChIKey is NULAEZZRVUSRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O2/c1-4-6-23-36-33-26-31(38-24-7-5-2)20-21-32(33)35-34(36)22-17-29-15-18-30(19-16-29)37-25-9-8-10-28-13-11-27(3)12-14-28/h11-16,18-21,26H,4-10,17,22-25H2,1-3H3.
What are the key properties of 6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole?
6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole has a molecular weight of 512.74 g/mol, XLogP of 8.51, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole is sourced from PubChem (CID 67095641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).