N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine

C22H35F3N4 — CID 46309733

IUPACN-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)CCCn1c(CCCN)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H35F3N4/c1-3-5-13-28(14-6-4-2)15-8-16-29-20-11-10-18(22(23,24)25)17-19(20)27-21(29)9-7-12-26/h10-11,17H,3-9,12-16,26H2,1-2H3
InChIKeyYJLUJDHTLQUQQE-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.24
Rot. Bonds13

About N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine

N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine (PubChem CID 46309733) has the molecular formula C22H35F3N4 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine.

Molecular Properties

Compound NameN-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
PubChem CID46309733
Molecular FormulaC22H35F3N4
Molecular Weight412.54 g/mol
Exact Mass412.28
IUPAC NameN-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)CCCn1c(CCCN)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H35F3N4/c1-3-5-13-28(14-6-4-2)15-8-16-29-20-11-10-18(22(23,24)25)17-19(20)27-21(29)9-7-12-26/h10-11,17H,3-9,12-16,26H2,1-2H3
InChIKeyYJLUJDHTLQUQQE-UHFFFAOYSA-N
XLogP5.24
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine?
The IUPAC name of N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine (CID 46309733) is N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine.
What is the SMILES notation for N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine?
The canonical SMILES for N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine is CCCCN(CCCC)CCCn1c(CCCN)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine?
The InChIKey is YJLUJDHTLQUQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N4/c1-3-5-13-28(14-6-4-2)15-8-16-29-20-11-10-18(22(23,24)25)17-19(20)27-21(29)9-7-12-26/h10-11,17H,3-9,12-16,26H2,1-2H3.
What are the key properties of N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine?
N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine has a molecular weight of 412.54 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine is sourced from PubChem (CID 46309733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).