N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine

C20H19FN2O3 — CID 55542053

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
SMILESCCN(Cc1ccc2c(c1)OCO2)Cc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H19FN2O3/c1-2-23(10-14-3-8-18-19(9-14)26-13-25-18)11-17-12-24-20(22-17)15-4-6-16(21)7-5-15/h3-9,12H,2,10-11,13H2,1H3
InChIKeyUJTSOXCDBBOPIM-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.23
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine (PubChem CID 55542053) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
PubChem CID55542053
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
SMILESCCN(Cc1ccc2c(c1)OCO2)Cc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H19FN2O3/c1-2-23(10-14-3-8-18-19(9-14)26-13-25-18)11-17-12-24-20(22-17)15-4-6-16(21)7-5-15/h3-9,12H,2,10-11,13H2,1H3
InChIKeyUJTSOXCDBBOPIM-UHFFFAOYSA-N
XLogP4.23
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yloxymethyl)-2-(4-fluorophenyl)-1,3-oxazole
CID 31673534
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 55625618
2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl-(2-hydroxyethyl)amino]ethanol
CID 62021325
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437420
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N-methylazetidin-3-amine
CID 66188313
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)acetamide
CID 56781359
4-(1,3-benzodioxol-5-yloxymethyl)-2-(3-fluorophenyl)-1,3-oxazole
CID 34060939
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553053
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine
CID 69302790
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-methoxy-N-methylaniline
CID 56662391
2-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-ethylamino]ethanol
CID 110932920

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine (CID 55542053) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine is CCN(Cc1ccc2c(c1)OCO2)Cc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine?
The InChIKey is UJTSOXCDBBOPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-2-23(10-14-3-8-18-19(9-14)26-13-25-18)11-17-12-24-20(22-17)15-4-6-16(21)7-5-15/h3-9,12H,2,10-11,13H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine has a molecular weight of 354.38 g/mol, XLogP of 4.23, 6 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-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 55542053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).