2-(1-phenoxypropyl)-1-undecylbenzimidazole

C27H38N2O — CID 18877986

IUPAC2-(1-phenoxypropyl)-1-undecylbenzimidazole
SMILESCCCCCCCCCCCn1c(C(CC)Oc2ccccc2)nc2ccccc21
InChIInChI=1S/C27H38N2O/c1-3-5-6-7-8-9-10-11-17-22-29-25-21-16-15-20-24(25)28-27(29)26(4-2)30-23-18-13-12-14-19-23/h12-16,18-21,26H,3-11,17,22H2,1-2H3
InChIKeyYMHBDIUQAVOCNQ-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.10
Rot. Bonds14

About 2-(1-phenoxypropyl)-1-undecylbenzimidazole

2-(1-phenoxypropyl)-1-undecylbenzimidazole (PubChem CID 18877986) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-(1-phenoxypropyl)-1-undecylbenzimidazole.

Molecular Properties

Compound Name2-(1-phenoxypropyl)-1-undecylbenzimidazole
PubChem CID18877986
Molecular FormulaC27H38N2O
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC Name2-(1-phenoxypropyl)-1-undecylbenzimidazole
SMILESCCCCCCCCCCCn1c(C(CC)Oc2ccccc2)nc2ccccc21
InChIInChI=1S/C27H38N2O/c1-3-5-6-7-8-9-10-11-17-22-29-25-21-16-15-20-24(25)28-27(29)26(4-2)30-23-18-13-12-14-19-23/h12-16,18-21,26H,3-11,17,22H2,1-2H3
InChIKeyYMHBDIUQAVOCNQ-UHFFFAOYSA-N
XLogP8.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.10
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-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole
CID 18877891
1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole
CID 18878039
2-[1-(3-methylphenoxy)propyl]-1-(3-phenylpropyl)benzimidazole
CID 18877935
2-benzhydryl-1-hexadecylbenzimidazole
CID 16987201
1-(2-cyclohexylethyl)-2-(1-phenoxypropyl)benzimidazole
CID 18878048
1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole
CID 51567496
2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole
CID 18877805
1-[4-(4-methylphenoxy)butyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877885
1-(1-nonylbenzimidazol-2-yl)ethanamine
CID 82024716
1-[(3-methylphenyl)methyl]-2-(1-phenoxypropyl)benzimidazole
CID 18878014
1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877957
1-butyl-2-[1-(3-methylphenoxy)ethyl]benzimidazole
CID 18877810

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenoxypropyl)-1-undecylbenzimidazole?
The IUPAC name of 2-(1-phenoxypropyl)-1-undecylbenzimidazole (CID 18877986) is 2-(1-phenoxypropyl)-1-undecylbenzimidazole.
What is the SMILES notation for 2-(1-phenoxypropyl)-1-undecylbenzimidazole?
The canonical SMILES for 2-(1-phenoxypropyl)-1-undecylbenzimidazole is CCCCCCCCCCCn1c(C(CC)Oc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-(1-phenoxypropyl)-1-undecylbenzimidazole?
The InChIKey is YMHBDIUQAVOCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O/c1-3-5-6-7-8-9-10-11-17-22-29-25-21-16-15-20-24(25)28-27(29)26(4-2)30-23-18-13-12-14-19-23/h12-16,18-21,26H,3-11,17,22H2,1-2H3.
What are the key properties of 2-(1-phenoxypropyl)-1-undecylbenzimidazole?
2-(1-phenoxypropyl)-1-undecylbenzimidazole has a molecular weight of 406.61 g/mol, XLogP of 8.10, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenoxypropyl)-1-undecylbenzimidazole is sourced from PubChem (CID 18877986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).