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

C18H19N3O4 — CID 4750638

IUPAC5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESC=CCNc1oc(C=Cc2cc(OC)c(OC)c(OC)c2)nc1C#N
InChIInChI=1S/C18H19N3O4/c1-5-8-20-18-13(11-19)21-16(25-18)7-6-12-9-14(22-2)17(24-4)15(10-12)23-3/h5-7,9-10,20H,1,8H2,2-4H3
InChIKeyNITZIUHTBJKTDD-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.34
Rot. Bonds8

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

5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 4750638) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID4750638
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESC=CCNc1oc(C=Cc2cc(OC)c(OC)c(OC)c2)nc1C#N
InChIInChI=1S/C18H19N3O4/c1-5-8-20-18-13(11-19)21-16(25-18)7-6-12-9-14(22-2)17(24-4)15(10-12)23-3/h5-7,9-10,20H,1,8H2,2-4H3
InChIKeyNITZIUHTBJKTDD-UHFFFAOYSA-N
XLogP3.34
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4752911
5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 18880328
5-[[(2R)-oxolan-2-yl]methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 7390247
5-(2-morpholin-4-ylethylamino)-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200420
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 6200477
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 4750534
2-(4-methoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 2941177
5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200309
5-(furan-2-ylmethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750511
2-(2-methylpropyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 2132012
5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 45031273
2-[2-(2-methoxyphenyl)ethenyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4750462

Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 4750638) is 5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is C=CCNc1oc(C=Cc2cc(OC)c(OC)c(OC)c2)nc1C#N.
What is the InChIKey of 5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is NITZIUHTBJKTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-5-8-20-18-13(11-19)21-16(25-18)7-6-12-9-14(22-2)17(24-4)15(10-12)23-3/h5-7,9-10,20H,1,8H2,2-4H3.
What are the key properties of 5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4750638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).