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

C20H21F2N3O4 — CID 78816833

IUPACN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
SMILESCOc1ccc(CN(C)Cc2nc(-c3ccccc3OC(F)F)no2)c(OC)c1
InChIInChI=1S/C20H21F2N3O4/c1-25(11-13-8-9-14(26-2)10-17(13)27-3)12-18-23-19(24-29-18)15-6-4-5-7-16(15)28-20(21)22/h4-10,20H,11-12H2,1-3H3
InChIKeyDNKJOTFTZNYARZ-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.99
Rot. Bonds9

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

N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine (PubChem CID 78816833) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
PubChem CID78816833
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC NameN-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
SMILESCOc1ccc(CN(C)Cc2nc(-c3ccccc3OC(F)F)no2)c(OC)c1
InChIInChI=1S/C20H21F2N3O4/c1-25(11-13-8-9-14(26-2)10-17(13)27-3)12-18-23-19(24-29-18)15-6-4-5-7-16(15)28-20(21)22/h4-10,20H,11-12H2,1-3H3
InChIKeyDNKJOTFTZNYARZ-UHFFFAOYSA-N
XLogP3.99
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-bromophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 78815340
1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 41294544
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylethanamine
CID 75526119
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 26511243
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]-2-methylpropan-2-ol
CID 111336267
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine
CID 78822364
3-[2-(difluoromethoxy)phenyl]-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 78815482
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
CID 46458812
N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-3-fluoroaniline
CID 78902293
4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide
CID 78815560
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylacetamide
CID 99998967
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2-methylaniline
CID 78820649

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine?
The IUPAC name of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine (CID 78816833) is N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine?
The canonical SMILES for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine is COc1ccc(CN(C)Cc2nc(-c3ccccc3OC(F)F)no2)c(OC)c1.
What is the InChIKey of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine?
The InChIKey is DNKJOTFTZNYARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-25(11-13-8-9-14(26-2)10-17(13)27-3)12-18-23-19(24-29-18)15-6-4-5-7-16(15)28-20(21)22/h4-10,20H,11-12H2,1-3H3.
What are the key properties of N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine?
N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine has a molecular weight of 405.40 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 78816833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).