4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one

C13H17N3O3 — CID 167899417

IUPAC4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one
SMILESCOCc1noc(=O)n1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C13H17N3O3/c1-15(2)11-6-4-10(5-7-11)8-16-12(9-18-3)14-19-13(16)17/h4-7H,8-9H2,1-3H3
InChIKeyRSWUAGCJUNRODB-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.10
Rot. Bonds5

About 4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one

4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one (PubChem CID 167899417) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one
PubChem CID167899417
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one
SMILESCOCc1noc(=O)n1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C13H17N3O3/c1-15(2)11-6-4-10(5-7-11)8-16-12(9-18-3)14-19-13(16)17/h4-7H,8-9H2,1-3H3
InChIKeyRSWUAGCJUNRODB-UHFFFAOYSA-N
XLogP1.10
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one (CID 167899417) is 4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one is COCc1noc(=O)n1Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one?
The InChIKey is RSWUAGCJUNRODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-15(2)11-6-4-10(5-7-11)8-16-12(9-18-3)14-19-13(16)17/h4-7H,8-9H2,1-3H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one?
4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one has a molecular weight of 263.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167899417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).