N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine

C19H20FN3O3 — CID 110653113

IUPACN-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine
SMILESCOc1ccc(-c2nnc(CNCCc3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C19H20FN3O3/c1-24-16-8-5-14(11-17(16)25-2)19-23-22-18(26-19)12-21-10-9-13-3-6-15(20)7-4-13/h3-8,11,21H,9-10,12H2,1-2H3
InChIKeyFMIZKXAOLHIPDE-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.23
Rot. Bonds8

About N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine

N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 110653113) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine
PubChem CID110653113
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC NameN-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine
SMILESCOc1ccc(-c2nnc(CNCCc3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C19H20FN3O3/c1-24-16-8-5-14(11-17(16)25-2)19-23-22-18(26-19)12-21-10-9-13-3-6-15(20)7-4-13/h3-8,11,21H,9-10,12H2,1-2H3
InChIKeyFMIZKXAOLHIPDE-UHFFFAOYSA-N
XLogP3.23
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenylethanamine
CID 110653110
N-[[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 81285040
2-(3,4-dimethoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 110651537
2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 110652780
2-(3,4-dimethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 56673253
N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137567
1-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 81284962
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 110652277
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 110652286
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethylaniline
CID 110653155
4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653182
N-[[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62921409

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine (CID 110653113) is N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine is COc1ccc(-c2nnc(CNCCc3ccc(F)cc3)o2)cc1OC.
What is the InChIKey of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is FMIZKXAOLHIPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-24-16-8-5-14(11-17(16)25-2)19-23-22-18(26-19)12-21-10-9-13-3-6-15(20)7-4-13/h3-8,11,21H,9-10,12H2,1-2H3.
What are the key properties of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine?
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine has a molecular weight of 357.39 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 110653113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).