2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile

C16H19N3O2 — CID 976751

IUPAC2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCc1ccccc1OCc1nc(C#N)c(NCC(C)C)o1
InChIInChI=1S/C16H19N3O2/c1-11(2)9-18-16-13(8-17)19-15(21-16)10-20-14-7-5-4-6-12(14)3/h4-7,11,18H,9-10H2,1-3H3
InChIKeyBIJRITMXIJKKNR-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.50
Rot. Bonds6

About 2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile

2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 976751) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
PubChem CID976751
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCc1ccccc1OCc1nc(C#N)c(NCC(C)C)o1
InChIInChI=1S/C16H19N3O2/c1-11(2)9-18-16-13(8-17)19-15(21-16)10-20-14-7-5-4-6-12(14)3/h4-7,11,18H,9-10H2,1-3H3
InChIKeyBIJRITMXIJKKNR-UHFFFAOYSA-N
XLogP3.50
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile (CID 976751) is 2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile is Cc1ccccc1OCc1nc(C#N)c(NCC(C)C)o1.
What is the InChIKey of 2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is BIJRITMXIJKKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11(2)9-18-16-13(8-17)19-15(21-16)10-20-14-7-5-4-6-12(14)3/h4-7,11,18H,9-10H2,1-3H3.
What are the key properties of 2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile?
2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 285.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 976751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).