2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile

C17H19N3O4 — CID 663381

IUPAC2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1OC
InChIInChI=1S/C17H19N3O4/c1-21-14-6-5-11(8-15(14)22-2)16-20-13(9-18)17(24-16)19-10-12-4-3-7-23-12/h5-6,8,12,19H,3-4,7,10H2,1-2H3
InChIKeyMZTMDQAFMPJJBY-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.82
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile

2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 663381) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID663381
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1OC
InChIInChI=1S/C17H19N3O4/c1-21-14-6-5-11(8-15(14)22-2)16-20-13(9-18)17(24-16)19-10-12-4-3-7-23-12/h5-6,8,12,19H,3-4,7,10H2,1-2H3
InChIKeyMZTMDQAFMPJJBY-UHFFFAOYSA-N
XLogP2.82
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 663381) is 2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is MZTMDQAFMPJJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-21-14-6-5-11(8-15(14)22-2)16-20-13(9-18)17(24-16)19-10-12-4-3-7-23-12/h5-6,8,12,19H,3-4,7,10H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 329.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(oxolan-2-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 663381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).