2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole

C35H54N2O — CID 18877891

IUPAC2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole
SMILESCCCCCCCCCCCCCCCCCCn1c(C(CC)Oc2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C35H54N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-37-33-27-21-20-26-32(33)36-35(37)34(5-2)38-31-25-23-24-30(3)29-31/h20-21,23-27,29,34H,4-19,22,28H2,1-3H3
InChIKeyPKRRZXNYNBWNTO-UHFFFAOYSA-N
MW518.83 g/mol
LogP11.14
Rot. Bonds21

About 2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole

2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole (PubChem CID 18877891) has the molecular formula C35H54N2O and a molecular weight of 518.83 g/mol. Its IUPAC name is 2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole.

Molecular Properties

Compound Name2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole
PubChem CID18877891
Molecular FormulaC35H54N2O
Molecular Weight518.83 g/mol
Exact Mass518.42
IUPAC Name2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole
SMILESCCCCCCCCCCCCCCCCCCn1c(C(CC)Oc2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C35H54N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-37-33-27-21-20-26-32(33)36-35(37)34(5-2)38-31-25-23-24-30(3)29-31/h20-21,23-27,29,34H,4-19,22,28H2,1-3H3
InChIKeyPKRRZXNYNBWNTO-UHFFFAOYSA-N
XLogP11.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.83
LogP ≤ 511.14
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-phenoxypropyl)-1-undecylbenzimidazole
CID 18877986
2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole
CID 18877805
2-[1-(3-methylphenoxy)propyl]-1-(3-phenylpropyl)benzimidazole
CID 18877935
1-[4-(4-methylphenoxy)butyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877885
1-butyl-2-[1-(3-methylphenoxy)ethyl]benzimidazole
CID 18877810
1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877957
2-[1-(3-methylphenoxy)propyl]-1-(2-methylpropyl)benzimidazole
CID 18877904
2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole
CID 51430276
2-[1-(3-methylphenoxy)propyl]-1-[(2,4,6-trimethylphenyl)methyl]benzimidazole
CID 18877927
1-[(3-methylphenyl)methyl]-2-(1-phenoxypropyl)benzimidazole
CID 18878014
1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole
CID 18878039
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole?
The IUPAC name of 2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole (CID 18877891) is 2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole.
What is the SMILES notation for 2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole?
The canonical SMILES for 2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole is CCCCCCCCCCCCCCCCCCn1c(C(CC)Oc2cccc(C)c2)nc2ccccc21.
What is the InChIKey of 2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole?
The InChIKey is PKRRZXNYNBWNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-37-33-27-21-20-26-32(33)36-35(37)34(5-2)38-31-25-23-24-30(3)29-31/h20-21,23-27,29,34H,4-19,22,28H2,1-3H3.
What are the key properties of 2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole?
2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole has a molecular weight of 518.83 g/mol, XLogP of 11.14, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole is sourced from PubChem (CID 18877891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).