N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C21H20F3N3O3 — CID 43054305

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)CC1COc2ccccc2O1
InChIInChI=1S/C21H20F3N3O3/c1-2-27(11-16-13-28-17-5-3-4-6-18(17)29-16)12-19-25-20(26-30-19)14-7-9-15(10-8-14)21(22,23)24/h3-10,16H,2,11-13H2,1H3
InChIKeyBVHSQCALPUOAEU-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.42
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 43054305) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID43054305
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)CC1COc2ccccc2O1
InChIInChI=1S/C21H20F3N3O3/c1-2-27(11-16-13-28-17-5-3-4-6-18(17)29-16)12-19-25-20(26-30-19)14-7-9-15(10-8-14)21(22,23)24/h3-10,16H,2,11-13H2,1H3
InChIKeyBVHSQCALPUOAEU-UHFFFAOYSA-N
XLogP4.42
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55410002
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47016247
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 43050983
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 95131588
5-benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 23605175
2-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-1-phenylethanol
CID 45235261
6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 42894684
N-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 29208508
1-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2-methylpropan-2-ol
CID 78963940
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-6-methylpyridin-2-amine
CID 133481795
(2R,6S)-2,6-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 25310094

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 43054305) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)CC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is BVHSQCALPUOAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-2-27(11-16-13-28-17-5-3-4-6-18(17)29-16)12-19-25-20(26-30-19)14-7-9-15(10-8-14)21(22,23)24/h3-10,16H,2,11-13H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 419.40 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 43054305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).