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

C28H36FN3O2 — CID 69327239

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine
SMILESCCCCn1c(CN(Cc2ccc3c(c2)OCO3)CC(CC)CC)cnc1-c1cccc(F)c1
InChIInChI=1S/C28H36FN3O2/c1-4-7-13-32-25(16-30-28(32)23-9-8-10-24(29)15-23)19-31(17-21(5-2)6-3)18-22-11-12-26-27(14-22)34-20-33-26/h8-12,14-16,21H,4-7,13,17-20H2,1-3H3
InChIKeyIIJZFRCGTZANOW-UHFFFAOYSA-N
MW465.61 g/mol
LogP6.66
Rot. Bonds12

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine (PubChem CID 69327239) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine
PubChem CID69327239
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine
SMILESCCCCn1c(CN(Cc2ccc3c(c2)OCO3)CC(CC)CC)cnc1-c1cccc(F)c1
InChIInChI=1S/C28H36FN3O2/c1-4-7-13-32-25(16-30-28(32)23-9-8-10-24(29)15-23)19-31(17-21(5-2)6-3)18-22-11-12-26-27(14-22)34-20-33-26/h8-12,14-16,21H,4-7,13,17-20H2,1-3H3
InChIKeyIIJZFRCGTZANOW-UHFFFAOYSA-N
XLogP6.66
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine
CID 69356350
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 69327062
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine
CID 10052884
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine
CID 90787084
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine
CID 69326417
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine
CID 69325685
1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 69326240
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine
CID 10161292
1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine
CID 87784664
1-butyl-5-ethyl-2-(3-fluorophenyl)imidazole
CID 142148555
N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine
CID 10163162
4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline
CID 69326440

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine (CID 69327239) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine is CCCCn1c(CN(Cc2ccc3c(c2)OCO3)CC(CC)CC)cnc1-c1cccc(F)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine?
The InChIKey is IIJZFRCGTZANOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-4-7-13-32-25(16-30-28(32)23-9-8-10-24(29)15-23)19-31(17-21(5-2)6-3)18-22-11-12-26-27(14-22)34-20-33-26/h8-12,14-16,21H,4-7,13,17-20H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine has a molecular weight of 465.61 g/mol, XLogP of 6.66, 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-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine is sourced from PubChem (CID 69327239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).