1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole

C21H26N2O — CID 16996462

IUPAC1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1CCCCOc1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O/c1-4-21-22-19-9-5-6-10-20(19)23(21)13-7-8-14-24-18-12-11-16(2)17(3)15-18/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3
InChIKeyCOHFMWDEJFGRFW-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.07
Rot. Bonds7

About 1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole

1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole (PubChem CID 16996462) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole
PubChem CID16996462
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1CCCCOc1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O/c1-4-21-22-19-9-5-6-10-20(19)23(21)13-7-8-14-24-18-12-11-16(2)17(3)15-18/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3
InChIKeyCOHFMWDEJFGRFW-UHFFFAOYSA-N
XLogP5.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.07
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

Astemizole
CID 2247
Etonitazene
CID 13493
Protonitazene
CID 156589001
Etodesnitazene
CID 149797386
Metonitazene
CID 53316366
7-Methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 146659124
Metodesnitazene
CID 26412
N,N-Diethyl-2-((4-(1-methylethoxy)phenyl)methyl)-5-nitro-1H-benzimidazole-1-ethanamine
CID 145721979
4-[2-Methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335939
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
1-Ethyl-2-(2-methoxy-phenoxymethyl)-1H-benzoimidazole
CID 687911
2-(4-Ethoxyphenyl)imidazo[1,2-a]pyridine
CID 720519

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole?
The IUPAC name of 1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole (CID 16996462) is 1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole.
What is the SMILES notation for 1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole?
The canonical SMILES for 1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole is CCc1nc2ccccc2n1CCCCOc1ccc(C)c(C)c1.
What is the InChIKey of 1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole?
The InChIKey is COHFMWDEJFGRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-4-21-22-19-9-5-6-10-20(19)23(21)13-7-8-14-24-18-12-11-16(2)17(3)15-18/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole?
1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole has a molecular weight of 322.45 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenoxy)butyl]-2-ethylbenzimidazole is sourced from PubChem (CID 16996462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).