(2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide

C22H25N3O4 — CID 8875213

IUPAC(2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide
SMILESCC[C@H](Oc1ccccc1)C(=O)N(CC)Cc1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C22H25N3O4/c1-4-19(28-18-9-7-6-8-10-18)22(26)25(5-2)15-20-23-21(24-29-20)16-11-13-17(27-3)14-12-16/h6-14,19H,4-5,15H2,1-3H3/t19-/m0/s1
InChIKeyIJYUIFYNEMCXCI-IBGZPJMESA-N
MW395.46 g/mol
LogP3.95
Rot. Bonds9

About (2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide

(2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide (PubChem CID 8875213) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide
PubChem CID8875213
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide
SMILESCC[C@H](Oc1ccccc1)C(=O)N(CC)Cc1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C22H25N3O4/c1-4-19(28-18-9-7-6-8-10-18)22(26)25(5-2)15-20-23-21(24-29-20)16-11-13-17(27-3)14-12-16/h6-14,19H,4-5,15H2,1-3H3/t19-/m0/s1
InChIKeyIJYUIFYNEMCXCI-IBGZPJMESA-N
XLogP3.95
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2-phenoxybutanamide
CID 17096205
N-ethyl-2-(4-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 6494951
N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 8836183
2-(4-ethylphenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbutanamide
CID 132663506
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxybutanamide
CID 17096204
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2-phenoxypropanamide
CID 8874772
(2S)-2-(3-chlorophenoxy)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8875176
(2S)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxybutanamide
CID 8875217
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxy-N-propan-2-ylbutanamide
CID 8875205
(2S)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874773
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(2-methylphenoxy)butanamide
CID 132660175
N-methyl-2-(3-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 132654741

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide?
The IUPAC name of (2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide (CID 8875213) is (2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide.
What is the SMILES notation for (2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide?
The canonical SMILES for (2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide is CC[C@H](Oc1ccccc1)C(=O)N(CC)Cc1nc(-c2ccc(OC)cc2)no1.
What is the InChIKey of (2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide?
The InChIKey is IJYUIFYNEMCXCI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-19(28-18-9-7-6-8-10-18)22(26)25(5-2)15-20-23-21(24-29-20)16-11-13-17(27-3)14-12-16/h6-14,19H,4-5,15H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide?
(2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide has a molecular weight of 395.46 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide is sourced from PubChem (CID 8875213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).