[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate

C20H19N3O4 — CID 8894691

IUPAC[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1
InChIInChI=1S/C20H19N3O4/c1-13-5-4-6-16(11-13)19-21-18(27-22-19)12-23(3)20(25)15-7-9-17(10-8-15)26-14(2)24/h4-11H,12H2,1-3H3
InChIKeyUBLZIRVCBMHFQD-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.24
Rot. Bonds5

About [4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate

[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate (PubChem CID 8894691) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate
PubChem CID8894691
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1
InChIInChI=1S/C20H19N3O4/c1-13-5-4-6-16(11-13)19-21-18(27-22-19)12-23(3)20(25)15-7-9-17(10-8-15)26-14(2)24/h4-11H,12H2,1-3H3
InChIKeyUBLZIRVCBMHFQD-UHFFFAOYSA-N
XLogP3.24
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706341
4-methoxy-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6461980
N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835651
2-(3,4-dimethylphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8875001
2-chloro-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 6471652
(2R)-2-(4-methoxyphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 7425589
N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxybutanamide
CID 84860842
4-(methoxymethyl)-N,5-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-3-carboxamide
CID 50975170
2-(3-methoxyphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132660166
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-prop-2-ynoxybenzamide
CID 40772017
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide
CID 50874602
2-(3-methoxyphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 132657248

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate (CID 8894691) is [4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1.
What is the InChIKey of [4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate?
The InChIKey is UBLZIRVCBMHFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-5-4-6-16(11-13)19-21-18(27-22-19)12-23(3)20(25)15-7-9-17(10-8-15)26-14(2)24/h4-11H,12H2,1-3H3.
What are the key properties of [4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate?
[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate has a molecular weight of 365.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 8894691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).