5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C19H23N3O4 — CID 4752911

IUPAC5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cc(C=Cc2nc(C#N)c(NCC(C)C)o2)cc(OC)c1OC
InChIInChI=1S/C19H23N3O4/c1-12(2)11-21-19-14(10-20)22-17(26-19)7-6-13-8-15(23-3)18(25-5)16(9-13)24-4/h6-9,12,21H,11H2,1-5H3
InChIKeyWKAGACSYJLSOFK-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.81
Rot. Bonds8

About 5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 4752911) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID4752911
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cc(C=Cc2nc(C#N)c(NCC(C)C)o2)cc(OC)c1OC
InChIInChI=1S/C19H23N3O4/c1-12(2)11-21-19-14(10-20)22-17(26-19)7-6-13-8-15(23-3)18(25-5)16(9-13)24-4/h6-9,12,21H,11H2,1-5H3
InChIKeyWKAGACSYJLSOFK-UHFFFAOYSA-N
XLogP3.81
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
CID 4750529
5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750638
5-[[(2R)-oxolan-2-yl]methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 7390247
5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 18880328
5-(2-morpholin-4-ylethylamino)-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200420
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 4750534
5-(butan-2-ylamino)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200288
5-(furan-2-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750511
2-[2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4750462
5-(1,3-benzodioxol-5-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750525
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 6200477
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 4752911) is 5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is COc1cc(C=Cc2nc(C#N)c(NCC(C)C)o2)cc(OC)c1OC.
What is the InChIKey of 5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is WKAGACSYJLSOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12(2)11-21-19-14(10-20)22-17(26-19)7-6-13-8-15(23-3)18(25-5)16(9-13)24-4/h6-9,12,21H,11H2,1-5H3.
What are the key properties of 5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 357.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4752911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).