1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine

C21H23F2N3O4 — CID 41294544

IUPAC1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
SMILESCCOc1ccccc1-c1noc(CN(C)Cc2ccc(OC(F)F)c(OC)c2)n1
InChIInChI=1S/C21H23F2N3O4/c1-4-28-16-8-6-5-7-15(16)20-24-19(30-25-20)13-26(2)12-14-9-10-17(29-21(22)23)18(11-14)27-3/h5-11,21H,4,12-13H2,1-3H3
InChIKeyBPTWGFBYTVEQMB-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.38
Rot. Bonds10

About 1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine

1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine (PubChem CID 41294544) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
PubChem CID41294544
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
SMILESCCOc1ccccc1-c1noc(CN(C)Cc2ccc(OC(F)F)c(OC)c2)n1
InChIInChI=1S/C21H23F2N3O4/c1-4-28-16-8-6-5-7-15(16)20-24-19(30-25-20)13-26(2)12-14-9-10-17(29-21(22)23)18(11-14)27-3/h5-11,21H,4,12-13H2,1-3H3
InChIKeyBPTWGFBYTVEQMB-UHFFFAOYSA-N
XLogP4.38
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51310511
N-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 55912720
1-(4-bromophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 78815340
N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 78816833
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
CID 46458812
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 29416576
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-fluorophenoxy)-N-methylethanamine
CID 55500166
N-[(2-chlorophenyl)methyl]-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55684115
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 26511243
N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-3-fluoroaniline
CID 78902293
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-(quinolin-8-ylmethyl)methanamine
CID 55628162

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine (CID 41294544) is 1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine is CCOc1ccccc1-c1noc(CN(C)Cc2ccc(OC(F)F)c(OC)c2)n1.
What is the InChIKey of 1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
The InChIKey is BPTWGFBYTVEQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-4-28-16-8-6-5-7-15(16)20-24-19(30-25-20)13-26(2)12-14-9-10-17(29-21(22)23)18(11-14)27-3/h5-11,21H,4,12-13H2,1-3H3.
What are the key properties of 1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine?
1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine has a molecular weight of 419.43 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 41294544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).