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

C20H22FN3O3 — CID 119138717

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCOc1cc(CNC(C)c2nc(-c3cccc(F)c3)no2)ccc1OC
InChIInChI=1S/C20H22FN3O3/c1-4-26-18-10-14(8-9-17(18)25-3)12-22-13(2)20-23-19(24-27-20)15-6-5-7-16(21)11-15/h5-11,13,22H,4,12H2,1-3H3
InChIKeyPYJXUJSDWVKMTE-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.13
Rot. Bonds8

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

N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 119138717) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID119138717
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCOc1cc(CNC(C)c2nc(-c3cccc(F)c3)no2)ccc1OC
InChIInChI=1S/C20H22FN3O3/c1-4-26-18-10-14(8-9-17(18)25-3)12-22-13(2)20-23-19(24-27-20)15-6-5-7-16(21)11-15/h5-11,13,22H,4,12H2,1-3H3
InChIKeyPYJXUJSDWVKMTE-UHFFFAOYSA-N
XLogP4.13
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 119138645
(1R)-N-[(3-chlorothiophen-2-yl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 124625617
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805827
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
CID 55537335
N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dimethoxybenzamide
CID 52513082
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dimethoxybenzamide
CID 49179572
1-[(4-cyclopropylphenyl)methyl]-3-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 119047290
2-amino-N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 119342756
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
CID 63560867
4-amino-N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]pentanamide
CID 120563931
1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 84600843
(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 162768019

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 119138717) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine is CCOc1cc(CNC(C)c2nc(-c3cccc(F)c3)no2)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is PYJXUJSDWVKMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-4-26-18-10-14(8-9-17(18)25-3)12-22-13(2)20-23-19(24-27-20)15-6-5-7-16(21)11-15/h5-11,13,22H,4,12H2,1-3H3.
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 371.41 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 119138717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).