N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine

C19H19FN4O4 — CID 46631012

IUPACN-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N(C)CCOc1ccccc1F
InChIInChI=1S/C19H19FN4O4/c1-13(23(2)11-12-27-17-6-4-3-5-16(17)20)18-21-22-19(28-18)14-7-9-15(10-8-14)24(25)26/h3-10,13H,11-12H2,1-2H3
InChIKeyJMCGVNILUVVHJG-UHFFFAOYSA-N
MW386.38 g/mol
LogP3.86
Rot. Bonds8

About N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine

N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 46631012) has the molecular formula C19H19FN4O4 and a molecular weight of 386.38 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID46631012
Molecular FormulaC19H19FN4O4
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N(C)CCOc1ccccc1F
InChIInChI=1S/C19H19FN4O4/c1-13(23(2)11-12-27-17-6-4-3-5-16(17)20)18-21-22-19(28-18)14-7-9-15(10-8-14)24(25)26/h3-10,13H,11-12H2,1-2H3
InChIKeyJMCGVNILUVVHJG-UHFFFAOYSA-N
XLogP3.86
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46631601
(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8681851
N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46614603
(1R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8694692
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
(1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine
CID 124778840
(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine
CID 52520727
2-(2-fluorophenyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 781493
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-fluorophenoxy)acetate
CID 8601374
2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole
CID 9415745
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 46631012) is N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is CC(c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N(C)CCOc1ccccc1F.
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is JMCGVNILUVVHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4/c1-13(23(2)11-12-27-17-6-4-3-5-16(17)20)18-21-22-19(28-18)14-7-9-15(10-8-14)24(25)26/h3-10,13H,11-12H2,1-2H3.
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 386.38 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 46631012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).