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

C34H52N2O2 — CID 18878488

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole
SMILESCCCCCCCCCCCCCCCCCCn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C34H52N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-36-31-23-20-19-22-30(31)35-34(36)28-29-24-25-32(37-2)33(27-29)38-3/h19-20,22-25,27H,4-18,21,26,28H2,1-3H3
InChIKeyNLKJVCOOUUIURN-UHFFFAOYSA-N
MW520.80 g/mol
LogP9.91
Rot. Bonds21

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

2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole (PubChem CID 18878488) has the molecular formula C34H52N2O2 and a molecular weight of 520.80 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole
PubChem CID18878488
Molecular FormulaC34H52N2O2
Molecular Weight520.80 g/mol
Exact Mass520.40
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole
SMILESCCCCCCCCCCCCCCCCCCn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C34H52N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-36-31-23-20-19-22-30(31)35-34(36)28-29-24-25-32(37-2)33(27-29)38-3/h19-20,22-25,27H,4-18,21,26,28H2,1-3H3
InChIKeyNLKJVCOOUUIURN-UHFFFAOYSA-N
XLogP9.91
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 59.91
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-octylbenzimidazole
CID 18878494
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-octadecylbenzimidazole?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole (CID 18878488) is 2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole is CCCCCCCCCCCCCCCCCCn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole?
The InChIKey is NLKJVCOOUUIURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-36-31-23-20-19-22-30(31)35-34(36)28-29-24-25-32(37-2)33(27-29)38-3/h19-20,22-25,27H,4-18,21,26,28H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole?
2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole has a molecular weight of 520.80 g/mol, XLogP of 9.91, 21 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-octadecylbenzimidazole is sourced from PubChem (CID 18878488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).