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

C19H17N3O2 — CID 829684

IUPAC5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1
InChIInChI=1S/C19H17N3O2/c1-14-7-9-15(10-8-14)12-21-19-17(11-20)22-18(24-19)13-23-16-5-3-2-4-6-16/h2-10,21H,12-13H2,1H3
InChIKeyQZZHZIMSOMMKSY-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.05
Rot. Bonds6

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

5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile (PubChem CID 829684) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
PubChem CID829684
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1
InChIInChI=1S/C19H17N3O2/c1-14-7-9-15(10-8-14)12-21-19-17(11-20)22-18(24-19)13-23-16-5-3-2-4-6-16/h2-10,21H,12-13H2,1H3
InChIKeyQZZHZIMSOMMKSY-UHFFFAOYSA-N
XLogP4.05
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile (CID 829684) is 5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile is Cc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is QZZHZIMSOMMKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-14-7-9-15(10-8-14)12-21-19-17(11-20)22-18(24-19)13-23-16-5-3-2-4-6-16/h2-10,21H,12-13H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 319.36 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylamino]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 829684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).