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

C19H23N3O4 — CID 4750554

IUPAC2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile
SMILESCCOCCCNc1oc(C=Cc2ccc(OC)c(OC)c2)nc1C#N
InChIInChI=1S/C19H23N3O4/c1-4-25-11-5-10-21-19-15(13-20)22-18(26-19)9-7-14-6-8-16(23-2)17(12-14)24-3/h6-9,12,21H,4-5,10-11H2,1-3H3
InChIKeyYSMNMRHXNSBTMM-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.57
Rot. Bonds10

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

2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 4750554) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile
PubChem CID4750554
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile
SMILESCCOCCCNc1oc(C=Cc2ccc(OC)c(OC)c2)nc1C#N
InChIInChI=1S/C19H23N3O4/c1-4-25-11-5-10-21-19-15(13-20)22-18(26-19)9-7-14-6-8-16(23-2)17(12-14)24-3/h6-9,12,21H,4-5,10-11H2,1-3H3
InChIKeyYSMNMRHXNSBTMM-UHFFFAOYSA-N
XLogP3.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
CID 4750529
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 4750534
5-(3-ethoxypropylamino)-2-(2-thiophen-2-ylethenyl)-1,3-oxazole-4-carbonitrile
CID 4750765
5-(2-methoxyethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750508
5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750638
5-(2-methylpropylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4752911
5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200309
5-(2-morpholin-4-ylethylamino)-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200420
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 6200367
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 4750532
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile (CID 4750554) is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile is CCOCCCNc1oc(C=Cc2ccc(OC)c(OC)c2)nc1C#N.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is YSMNMRHXNSBTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-4-25-11-5-10-21-19-15(13-20)22-18(26-19)9-7-14-6-8-16(23-2)17(12-14)24-3/h6-9,12,21H,4-5,10-11H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile?
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 357.41 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4750554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).