2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole

C26H28N2O — CID 16995600

IUPAC2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCC(C)c1ccc(OCCCn2c(Cc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C26H28N2O/c1-20(2)22-13-15-23(16-14-22)29-18-8-17-28-25-12-7-6-11-24(25)27-26(28)19-21-9-4-3-5-10-21/h3-7,9-16,20H,8,17-19H2,1-2H3
InChIKeyKYTXTIQIPOTULJ-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.22
Rot. Bonds8

About 2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole

2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole (PubChem CID 16995600) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
PubChem CID16995600
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCC(C)c1ccc(OCCCn2c(Cc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C26H28N2O/c1-20(2)22-13-15-23(16-14-22)29-18-8-17-28-25-12-7-6-11-24(25)27-26(28)19-21-9-4-3-5-10-21/h3-7,9-16,20H,8,17-19H2,1-2H3
InChIKeyKYTXTIQIPOTULJ-UHFFFAOYSA-N
XLogP6.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.22
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

1-[3-(4-propan-2-ylphenoxy)propyl]-2-(thiophen-2-ylmethyl)benzimidazole
CID 19242984
2-benzyl-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18879081
2-[(4-methylphenoxy)methyl]-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998239
2-benzyl-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16995599
2-ethyl-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16996424
1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
CID 16998683
2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16995610
2-[(4-methoxyphenyl)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879090
2-phenyl-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979029
2-phenyl-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993414
1-(3-naphthalen-2-yloxypropyl)-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987446
2-phenyl-N-[5-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993443

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole (CID 16995600) is 2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole is CC(C)c1ccc(OCCCn2c(Cc3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of 2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
The InChIKey is KYTXTIQIPOTULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O/c1-20(2)22-13-15-23(16-14-22)29-18-8-17-28-25-12-7-6-11-24(25)27-26(28)19-21-9-4-3-5-10-21/h3-7,9-16,20H,8,17-19H2,1-2H3.
What are the key properties of 2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole has a molecular weight of 384.52 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16995600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).