5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile

C19H17N3O3 — CID 662239

IUPAC5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1
InChIInChI=1S/C19H17N3O3/c1-23-15-9-7-14(8-10-15)12-21-19-17(11-20)22-18(25-19)13-24-16-5-3-2-4-6-16/h2-10,21H,12-13H2,1H3
InChIKeyJWTRKPMECGZVPI-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.75
Rot. Bonds7

About 5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile

5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile (PubChem CID 662239) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
PubChem CID662239
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1
InChIInChI=1S/C19H17N3O3/c1-23-15-9-7-14(8-10-15)12-21-19-17(11-20)22-18(25-19)13-24-16-5-3-2-4-6-16/h2-10,21H,12-13H2,1H3
InChIKeyJWTRKPMECGZVPI-UHFFFAOYSA-N
XLogP3.75
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile (CID 662239) is 5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile is COc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is JWTRKPMECGZVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-23-15-9-7-14(8-10-15)12-21-19-17(11-20)22-18(25-19)13-24-16-5-3-2-4-6-16/h2-10,21H,12-13H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 335.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 662239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).