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

C21H23N3O4 — CID 7425580

IUPAC(2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)NCc1nc(-c2ccc(OC)c(OC)c2)no1)c1ccccc1
InChIInChI=1S/C21H23N3O4/c1-4-16(14-8-6-5-7-9-14)21(25)22-13-19-23-20(24-28-19)15-10-11-17(26-2)18(12-15)27-3/h5-12,16H,4,13H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeySEGCDXNLEYGWEJ-MRXNPFEDSA-N
MW381.43 g/mol
LogP3.56
Rot. Bonds8

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

(2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide (PubChem CID 7425580) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide
PubChem CID7425580
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)NCc1nc(-c2ccc(OC)c(OC)c2)no1)c1ccccc1
InChIInChI=1S/C21H23N3O4/c1-4-16(14-8-6-5-7-9-14)21(25)22-13-19-23-20(24-28-19)15-10-11-17(26-2)18(12-15)27-3/h5-12,16H,4,13H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeySEGCDXNLEYGWEJ-MRXNPFEDSA-N
XLogP3.56
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide
CID 6462939
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate
CID 55460149
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389193
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(naphthalen-1-ylmethyl)propanamide
CID 100761177
(2R)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 100557677
2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436862
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 42797709
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 43819048
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide (CID 7425580) is (2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide is CC[C@@H](C(=O)NCc1nc(-c2ccc(OC)c(OC)c2)no1)c1ccccc1.
What is the InChIKey of (2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide?
The InChIKey is SEGCDXNLEYGWEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-16(14-8-6-5-7-9-14)21(25)22-13-19-23-20(24-28-19)15-10-11-17(26-2)18(12-15)27-3/h5-12,16H,4,13H2,1-3H3,(H,22,25)/t16-/m1/s1.
What are the key properties of (2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide?
(2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide has a molecular weight of 381.43 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide is sourced from PubChem (CID 7425580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).