N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine

C30H36F3N3O — CID 46309609

IUPACN-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCn1c(COc2ccc3ccccc3c2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H36F3N3O/c1-3-5-16-35(17-6-4-2)18-9-19-36-28-15-13-25(30(31,32)33)21-27(28)34-29(36)22-37-26-14-12-23-10-7-8-11-24(23)20-26/h7-8,10-15,20-21H,3-6,9,16-19,22H2,1-2H3
InChIKeyAMNDWQJHJKGABU-UHFFFAOYSA-N
MW511.63 g/mol
LogP8.08
Rot. Bonds13

About N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine

N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine (PubChem CID 46309609) has the molecular formula C30H36F3N3O and a molecular weight of 511.63 g/mol. Its IUPAC name is N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine
PubChem CID46309609
Molecular FormulaC30H36F3N3O
Molecular Weight511.63 g/mol
Exact Mass511.28
IUPAC NameN-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCn1c(COc2ccc3ccccc3c2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H36F3N3O/c1-3-5-16-35(17-6-4-2)18-9-19-36-28-15-13-25(30(31,32)33)21-27(28)34-29(36)22-37-26-14-12-23-10-7-8-11-24(23)20-26/h7-8,10-15,20-21H,3-6,9,16-19,22H2,1-2H3
InChIKeyAMNDWQJHJKGABU-UHFFFAOYSA-N
XLogP8.08
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethoxypropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole
CID 46308658
1-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole
CID 46310823
N-[3-[2-(aminomethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
CID 46309723
N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
CID 46309733
3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
CID 46309614
2-(naphthalen-2-yloxymethyl)-1-undecylbenzimidazole
CID 4238705
1-hexyl-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 4631814
N,N-diethyl-3-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-amine
CID 155544312
N,N-diethyl-3-[2-(naphthalen-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-amine
CID 46308801
N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine
CID 46309703
3-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 46308922
2-[(4-tert-butylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879409

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine (CID 46309609) is N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine is CCCCN(CCCC)CCCn1c(COc2ccc3ccccc3c2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine?
The InChIKey is AMNDWQJHJKGABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O/c1-3-5-16-35(17-6-4-2)18-9-19-36-28-15-13-25(30(31,32)33)21-27(28)34-29(36)22-37-26-14-12-23-10-7-8-11-24(23)20-26/h7-8,10-15,20-21H,3-6,9,16-19,22H2,1-2H3.
What are the key properties of N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine?
N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine has a molecular weight of 511.63 g/mol, XLogP of 8.08, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine is sourced from PubChem (CID 46309609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).