methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate

C20H21N3O3 — CID 55437661

IUPACmethyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1nc(-c2ccc(C(C)C)cc2)no1
InChIInChI=1S/C20H21N3O3/c1-13(2)14-8-10-15(11-9-14)19-22-18(26-23-19)12-21-17-7-5-4-6-16(17)20(24)25-3/h4-11,13,21H,12H2,1-3H3
InChIKeyPNYNCGUHJBQTRF-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.26
Rot. Bonds6

About methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate

methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate (PubChem CID 55437661) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
PubChem CID55437661
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1nc(-c2ccc(C(C)C)cc2)no1
InChIInChI=1S/C20H21N3O3/c1-13(2)14-8-10-15(11-9-14)19-22-18(26-23-19)12-21-17-7-5-4-6-16(17)20(24)25-3/h4-11,13,21H,12H2,1-3H3
InChIKeyPNYNCGUHJBQTRF-UHFFFAOYSA-N
XLogP4.26
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate with MolForge

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Related Compounds

1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
N-[2-methyl-3-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 34068502
[5-chloro-2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 60536293
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17358710
N-[2-fluoro-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 55544423
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478397
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline
CID 51253008
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
2-methyl-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 60672964
methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 78847449
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide
CID 86930943

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate?
The IUPAC name of methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate (CID 55437661) is methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate?
The canonical SMILES for methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate is COC(=O)c1ccccc1NCc1nc(-c2ccc(C(C)C)cc2)no1.
What is the InChIKey of methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate?
The InChIKey is PNYNCGUHJBQTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(2)14-8-10-15(11-9-14)19-22-18(26-23-19)12-21-17-7-5-4-6-16(17)20(24)25-3/h4-11,13,21H,12H2,1-3H3.
What are the key properties of methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate?
methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate has a molecular weight of 351.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate is sourced from PubChem (CID 55437661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).