2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile

C18H21N3O3 — CID 5742222

IUPAC2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(3-methoxypropylamino)-1,3-oxazole-4-carbonitrile
SMILESCCOC1=CC=C(C=C1)/C=C/C2=NC(=C(O2)NCCCOC)C#N
InChIInChI=1S/C18H21N3O3/c1-3-23-15-8-5-14(6-9-15)7-10-17-21-16(13-19)18(24-17)20-11-4-12-22-2/h5-10,20H,3-4,11-12H2,1-2H3/b10-7+
InChIKeyNMFUOAQVORNKSO-JXMROGBWSA-N
MW327.40 g/mol
LogP4.10
Rot. Bonds9

About 2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile

2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile (PubChem CID 5742222) has the molecular formula C18H21N3O3 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(3-methoxypropylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile
PubChem CID5742222
Molecular FormulaC18H21N3O3
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(3-methoxypropylamino)-1,3-oxazole-4-carbonitrile
SMILESCCOC1=CC=C(C=C1)/C=C/C2=NC(=C(O2)NCCCOC)C#N
InChIInChI=1S/C18H21N3O3/c1-3-23-15-8-5-14(6-9-15)7-10-17-21-16(13-19)18(24-17)20-11-4-12-22-2/h5-10,20H,3-4,11-12H2,1-2H3/b10-7+
InChIKeyNMFUOAQVORNKSO-JXMROGBWSA-N
XLogP4.10
TPSA80.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity426

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(Dimethylamino)-2-[2-(2-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile
CID 5742152
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(ethylamino)-1,3-oxazole-4-carbonitrile
CID 5742177
5-(Isobutylamino)-2-[2-(3-methoxyphenyl)vinyl]-1,3-oxazole-4-carbonitrile
CID 5742286
2-[2-(3-Methoxyphenyl)vinyl]-5-(methylamino)-1,3-oxazole-4-carbonitrile
CID 5742304
5-(3-Dimethylamino-propylamino)-2-((E)-styryl)-oxazole-4-carbonitrile
CID 5824610
5-(3-Diethylamino-propylamino)-2-((E)-styryl)-oxazole-4-carbonitrile
CID 5846704
5-(3-methoxypropylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 6305743
5-[(4-Methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile
CID 696148
2-(4-Ethoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 1984543
2-[(1E)-2-(3,4-dimethoxyphenyl)vinyl]-5-piperidyl-1,3-oxazole-4-carbonitrile
CID 5742226
5-(Ethylamino)-2-[(3-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 645490
5-Ethylamino-2-(2-fluoro-phenoxymethyl)-oxazole-4-carbonitrile
CID 645678

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile (CID 5742222) is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(3-methoxypropylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile is CCOC1=CC=C(C=C1)/C=C/C2=NC(=C(O2)NCCCOC)C#N.
What is the InChIKey of 2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile?
The InChIKey is NMFUOAQVORNKSO-JXMROGBWSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-23-15-8-5-14(6-9-15)7-10-17-21-16(13-19)18(24-17)20-11-4-12-22-2/h5-10,20H,3-4,11-12H2,1-2H3/b10-7+.
What are the key properties of 2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile?
2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile has a molecular weight of 327.40 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-Ethoxyphenyl)vinyl]-5-[(3-methoxypropyl)amino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 5742222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).