methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate

C20H20ClN3O4 — CID 56542392

IUPACmethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H20ClN3O4/c1-20(19(25)26-2,13-27-16-9-4-3-5-10-16)22-12-17-23-18(24-28-17)14-7-6-8-15(21)11-14/h3-11,22H,12-13H2,1-2H3
InChIKeyWTKNDFYNJTYNCA-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.49
Rot. Bonds8

About methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate

methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate (PubChem CID 56542392) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate
PubChem CID56542392
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Namemethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H20ClN3O4/c1-20(19(25)26-2,13-27-16-9-4-3-5-10-16)22-12-17-23-18(24-28-17)14-7-6-8-15(21)11-14/h3-11,22H,12-13H2,1-2H3
InChIKeyWTKNDFYNJTYNCA-UHFFFAOYSA-N
XLogP3.49
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate with MolForge

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Related Compounds

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylpropanoic acid
CID 65263615
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyacetamide
CID 56687229
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenoxypropanamide
CID 110293601
(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 83194547
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanehydrazide
CID 67071022
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842998
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 133314634
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxybenzenesulfonamide
CID 99184418
3-(3-chlorophenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083697
5-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzenesulfonamide
CID 100749957
3-(3-chlorophenyl)-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 9137901

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate?
The IUPAC name of methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate (CID 56542392) is methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate.
What is the SMILES notation for methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate?
The canonical SMILES for methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate is COC(=O)C(C)(COc1ccccc1)NCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate?
The InChIKey is WTKNDFYNJTYNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-20(19(25)26-2,13-27-16-9-4-3-5-10-16)22-12-17-23-18(24-28-17)14-7-6-8-15(21)11-14/h3-11,22H,12-13H2,1-2H3.
What are the key properties of methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate?
methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate has a molecular weight of 401.85 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate is sourced from PubChem (CID 56542392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).