2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole

C24H32N2O2 — CID 18878494

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole
SMILESCCCCCCCCn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C24H32N2O2/c1-4-5-6-7-8-11-16-26-21-13-10-9-12-20(21)25-24(26)18-19-14-15-22(27-2)23(17-19)28-3/h9-10,12-15,17H,4-8,11,16,18H2,1-3H3
InChIKeyBBNOQBVXQSBWFF-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.00
Rot. Bonds11

About 2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole

2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole (PubChem CID 18878494) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole
PubChem CID18878494
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole
SMILESCCCCCCCCn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C24H32N2O2/c1-4-5-6-7-8-11-16-26-21-13-10-9-12-20(21)25-24(26)18-19-14-15-22(27-2)23(17-19)28-3/h9-10,12-15,17H,4-8,11,16,18H2,1-3H3
InChIKeyBBNOQBVXQSBWFF-UHFFFAOYSA-N
XLogP6.00
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.00
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-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole
CID 18878488
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenoxypropyl)benzimidazole
CID 18878538
2-benzyl-1-hexadecylbenzimidazole
CID 4627397
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenoxyethyl)benzimidazole
CID 3160716
2-(3,4-dimethoxyphenyl)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide
CID 16994142
2-[(4-chlorophenyl)methyl]-1-hexylbenzimidazole
CID 18878400
1-[2-(2-chlorophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole
CID 18878525
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-methylphenoxy)ethyl]benzimidazole
CID 18878535
N-[2-(1-hexylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 16976831
1-dodecyl-2-(methoxymethyl)benzimidazole
CID 16996870
3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983788
6-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]hexan-1-ol
CID 177375660

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole (CID 18878494) is 2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole is CCCCCCCCn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole?
The InChIKey is BBNOQBVXQSBWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-4-5-6-7-8-11-16-26-21-13-10-9-12-20(21)25-24(26)18-19-14-15-22(27-2)23(17-19)28-3/h9-10,12-15,17H,4-8,11,16,18H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole?
2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole has a molecular weight of 380.53 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole is sourced from PubChem (CID 18878494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).