3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine

C28H30F3N3O — CID 19353977

IUPAC3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCc1ccc(-c2nc3ccc(OCCCN(C)C)cc3n2Cc2ccccc2C(F)(F)F)cc1C
InChIInChI=1S/C28H30F3N3O/c1-19-10-11-21(16-20(19)2)27-32-25-13-12-23(35-15-7-14-33(3)4)17-26(25)34(27)18-22-8-5-6-9-24(22)28(29,30)31/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3
InChIKeyQUEJUPRESGRESU-UHFFFAOYSA-N
MW481.56 g/mol
LogP6.72
Rot. Bonds8

About 3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine

3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine (PubChem CID 19353977) has the molecular formula C28H30F3N3O and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
PubChem CID19353977
Molecular FormulaC28H30F3N3O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
SMILESCc1ccc(-c2nc3ccc(OCCCN(C)C)cc3n2Cc2ccccc2C(F)(F)F)cc1C
InChIInChI=1S/C28H30F3N3O/c1-19-10-11-21(16-20(19)2)27-32-25-13-12-23(35-15-7-14-33(3)4)17-26(25)34(27)18-22-8-5-6-9-24(22)28(29,30)31/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3
InChIKeyQUEJUPRESGRESU-UHFFFAOYSA-N
XLogP6.72
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 56.72
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

3-[3-[(2-bromophenyl)methyl]-2-(3,5-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
CID 19353975
1-[3-[(2-bromophenyl)methyl]-2-(3,4-dimethylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-2-amine
CID 19353955
6-(2-piperidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-[3,4,5-tris(fluoromethyl)phenyl]benzimidazole
CID 151301928
2-[3-benzyl-2-(3,5-diphenylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylethanamine
CID 102328531
N,N-dibenzyl-2-[3-benzyl-2-(3-methylphenyl)benzimidazol-5-yl]oxyethanamine
CID 19353943
[2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate
CID 138648986
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 22684807
3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031
2-[3-[(2-bromophenyl)methyl]-2-(3-methylphenyl)benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine
CID 19353970
N-[2-[3-benzyl-2-(3-methylphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine
CID 19354031
2-(3-bromophenyl)-1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazole
CID 17001892
2-(3,4-dimethylphenoxy)-N,N-dimethylethanamine
CID 82075858

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine (CID 19353977) is 3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine is Cc1ccc(-c2nc3ccc(OCCCN(C)C)cc3n2Cc2ccccc2C(F)(F)F)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is QUEJUPRESGRESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O/c1-19-10-11-21(16-20(19)2)27-32-25-13-12-23(35-15-7-14-33(3)4)17-26(25)34(27)18-22-8-5-6-9-24(22)28(29,30)31/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3.
What are the key properties of 3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine?
3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 481.56 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 19353977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).