3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile

C17H21N3O4 — CID 56666934

IUPAC3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile
SMILESCOc1cc(-c2nc(CN(C)CCC#N)co2)cc(OC)c1OC
InChIInChI=1S/C17H21N3O4/c1-20(7-5-6-18)10-13-11-24-17(19-13)12-8-14(21-2)16(23-4)15(9-12)22-3/h8-9,11H,5,7,10H2,1-4H3
InChIKeyAHEXPHXCIWUYMN-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.71
Rot. Bonds8

About 3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile

3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile (PubChem CID 56666934) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile
PubChem CID56666934
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile
SMILESCOc1cc(-c2nc(CN(C)CCC#N)co2)cc(OC)c1OC
InChIInChI=1S/C17H21N3O4/c1-20(7-5-6-18)10-13-11-24-17(19-13)12-8-14(21-2)16(23-4)15(9-12)22-3/h8-9,11H,5,7,10H2,1-4H3
InChIKeyAHEXPHXCIWUYMN-UHFFFAOYSA-N
XLogP2.71
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile (CID 56666934) is 3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile is COc1cc(-c2nc(CN(C)CCC#N)co2)cc(OC)c1OC.
What is the InChIKey of 3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile?
The InChIKey is AHEXPHXCIWUYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-20(7-5-6-18)10-13-11-24-17(19-13)12-8-14(21-2)16(23-4)15(9-12)22-3/h8-9,11H,5,7,10H2,1-4H3.
What are the key properties of 3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile?
3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile has a molecular weight of 331.37 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 56666934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).