[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate

C22H23N3O6 — CID 33091507

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate
SMILESCOc1ccc(-c2noc(COC(=O)CCNC(=O)c3ccccc3C)n2)cc1OC
InChIInChI=1S/C22H23N3O6/c1-14-6-4-5-7-16(14)22(27)23-11-10-20(26)30-13-19-24-21(25-31-19)15-8-9-17(28-2)18(12-15)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyCVUNYHDIIHHIAO-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.93
Rot. Bonds9

About [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate (PubChem CID 33091507) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate
PubChem CID33091507
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate
SMILESCOc1ccc(-c2noc(COC(=O)CCNC(=O)c3ccccc3C)n2)cc1OC
InChIInChI=1S/C22H23N3O6/c1-14-6-4-5-7-16(14)22(27)23-11-10-20(26)30-13-19-24-21(25-31-19)15-8-9-17(28-2)18(12-15)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)
InChIKeyCVUNYHDIIHHIAO-UHFFFAOYSA-N
XLogP2.93
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate with MolForge

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Related Compounds

N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methoxybenzamide
CID 4896437
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55366173
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765622
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 55364962
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate
CID 55568394
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylbenzamide
CID 41365420
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1-pyridinyl)acetate
CID 9458063
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbenzamide
CID 3159477
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-methylphenoxy)propanoate
CID 55316530

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate (CID 33091507) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate is COc1ccc(-c2noc(COC(=O)CCNC(=O)c3ccccc3C)n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate?
The InChIKey is CVUNYHDIIHHIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-14-6-4-5-7-16(14)22(27)23-11-10-20(26)30-13-19-24-21(25-31-19)15-8-9-17(28-2)18(12-15)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,27).
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate has a molecular weight of 425.44 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 33091507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).