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

C20H20ClN3O4 — CID 56542457

IUPACmethyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C20H20ClN3O4/c1-20(19(25)26-2,13-27-14-8-4-3-5-9-14)22-12-17-23-24-18(28-17)15-10-6-7-11-16(15)21/h3-11,22H,12-13H2,1-2H3
InChIKeyIIXSCWCYZSFYCB-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.49
Rot. Bonds8

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

methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate (PubChem CID 56542457) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate
PubChem CID56542457
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Namemethyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C20H20ClN3O4/c1-20(19(25)26-2,13-27-14-8-4-3-5-9-14)22-12-17-23-24-18(28-17)15-10-6-7-11-16(15)21/h3-11,22H,12-13H2,1-2H3
InChIKeyIIXSCWCYZSFYCB-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-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate with MolForge

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
CID 81228990
methyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methyl-3-phenoxypropanoate
CID 56542392
methyl (2R)-2-[(2-chlorobenzoyl)amino]-2-methyl-3-phenoxypropanoate
CID 95332256
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319667
N-[[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62137776
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 62821774
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate
CID 78760319
1-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]propan-1-one
CID 78801452
methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]acetate
CID 60670430
1-[3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]ethanone
CID 110652203
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dimethoxyaniline
CID 110652197
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine
CID 110652114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate?
The IUPAC name of methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate (CID 56542457) is methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate.
What is the SMILES notation for methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate?
The canonical SMILES for methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate is COC(=O)C(C)(COc1ccccc1)NCc1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate?
The InChIKey is IIXSCWCYZSFYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-20(19(25)26-2,13-27-14-8-4-3-5-9-14)22-12-17-23-24-18(28-17)15-10-6-7-11-16(15)21/h3-11,22H,12-13H2,1-2H3.
What are the key properties of methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate?
methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-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-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methyl-3-phenoxypropanoate is sourced from PubChem (CID 56542457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).