N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine

C27H34FN3O2 — CID 69356350

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine
SMILESCCCCCN(Cc1ccc2c(c1)OCO2)Cc1cnc(-c2ccc(F)cc2)n1CCCC
InChIInChI=1S/C27H34FN3O2/c1-3-5-7-14-30(18-21-8-13-25-26(16-21)33-20-32-25)19-24-17-29-27(31(24)15-6-4-2)22-9-11-23(28)12-10-22/h8-13,16-17H,3-7,14-15,18-20H2,1-2H3
InChIKeyDKZOKOLKHBVJNT-UHFFFAOYSA-N
MW451.59 g/mol
LogP6.41
Rot. Bonds12

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine (PubChem CID 69356350) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine
PubChem CID69356350
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine
SMILESCCCCCN(Cc1ccc2c(c1)OCO2)Cc1cnc(-c2ccc(F)cc2)n1CCCC
InChIInChI=1S/C27H34FN3O2/c1-3-5-7-14-30(18-21-8-13-25-26(16-21)33-20-32-25)19-24-17-29-27(31(24)15-6-4-2)22-9-11-23(28)12-10-22/h8-13,16-17H,3-7,14-15,18-20H2,1-2H3
InChIKeyDKZOKOLKHBVJNT-UHFFFAOYSA-N
XLogP6.41
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine (CID 69356350) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine is CCCCCN(Cc1ccc2c(c1)OCO2)Cc1cnc(-c2ccc(F)cc2)n1CCCC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine?
The InChIKey is DKZOKOLKHBVJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-3-5-7-14-30(18-21-8-13-25-26(16-21)33-20-32-25)19-24-17-29-27(31(24)15-6-4-2)22-9-11-23(28)12-10-22/h8-13,16-17H,3-7,14-15,18-20H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine has a molecular weight of 451.59 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine is sourced from PubChem (CID 69356350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).