2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride

C30H35Cl3N2O — CID 21188598

IUPAC2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCC(C)CC1CCCc2ccccc21.Cl.Cl
InChIInChI=1S/C30H33ClN2O.2ClH/c1-21(19-24-10-6-9-23-8-3-4-11-27(23)24)17-18-33-28-12-5-7-22(2)30(28)32-29(33)20-34-26-15-13-25(31)14-16-26;;/h3-5,7-8,11-16,21,24H,6,9-10,17-20H2,1-2H3;2*1H
InChIKeyOKRIQQONYASSGY-UHFFFAOYSA-N
MW545.98 g/mol
LogP8.96
Rot. Bonds8

About 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride (PubChem CID 21188598) has the molecular formula C30H35Cl3N2O and a molecular weight of 545.98 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride
PubChem CID21188598
Molecular FormulaC30H35Cl3N2O
Molecular Weight545.98 g/mol
Exact Mass544.18
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCC(C)CC1CCCc2ccccc21.Cl.Cl
InChIInChI=1S/C30H33ClN2O.2ClH/c1-21(19-24-10-6-9-23-8-3-4-11-27(23)24)17-18-33-28-12-5-7-22(2)30(28)32-29(33)20-34-26-15-13-25(31)14-16-26;;/h3-5,7-8,11-16,21,24H,6,9-10,17-20H2,1-2H3;2*1H
InChIKeyOKRIQQONYASSGY-UHFFFAOYSA-N
XLogP8.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.98
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
CID 21188727
2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride
CID 21188739
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole
CID 21188630
2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
CID 10625561
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188548
2-[(4-chlorophenoxy)methyl]-4-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole
CID 20669096
2-[(4-chlorophenoxy)methyl]-1-(2-cyclohexylethyl)benzimidazole
CID 3631447
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127
1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
CID 16998683
1-[3-(4-chlorophenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997763
2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole
CID 20669101

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride (CID 21188598) is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCC(C)CC1CCCc2ccccc21.Cl.Cl.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride?
The InChIKey is OKRIQQONYASSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O.2ClH/c1-21(19-24-10-6-9-23-8-3-4-11-27(23)24)17-18-33-28-12-5-7-22(2)30(28)32-29(33)20-34-26-15-13-25(31)14-16-26;;/h3-5,7-8,11-16,21,24H,6,9-10,17-20H2,1-2H3;2*1H.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride?
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride has a molecular weight of 545.98 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]benzimidazole;dihydrochloride is sourced from PubChem (CID 21188598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).