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

C18H21N3O3 — CID 4750529

IUPAC2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(C=Cc2nc(C#N)c(NCC(C)C)o2)cc1OC
InChIInChI=1S/C18H21N3O3/c1-12(2)11-20-18-14(10-19)21-17(24-18)8-6-13-5-7-15(22-3)16(9-13)23-4/h5-9,12,20H,11H2,1-4H3
InChIKeyDQSCRKBYXSTEHO-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.80
Rot. Bonds7

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

2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 4750529) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
PubChem CID4750529
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(C=Cc2nc(C#N)c(NCC(C)C)o2)cc1OC
InChIInChI=1S/C18H21N3O3/c1-12(2)11-20-18-14(10-19)21-17(24-18)8-6-13-5-7-15(22-3)16(9-13)23-4/h5-9,12,20H,11H2,1-4H3
InChIKeyDQSCRKBYXSTEHO-UHFFFAOYSA-N
XLogP3.80
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4752911
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 4750534
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile
CID 4750554
5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750638
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-(benzylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200328
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 6200367
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 6200373
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 4750532
5-(2-morpholin-4-ylethylamino)-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200420
5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6130106

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile (CID 4750529) is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile is COc1ccc(C=Cc2nc(C#N)c(NCC(C)C)o2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is DQSCRKBYXSTEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(2)11-20-18-14(10-19)21-17(24-18)8-6-13-5-7-15(22-3)16(9-13)23-4/h5-9,12,20H,11H2,1-4H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile?
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 327.38 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4750529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).