4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine

C24H24N4O4 — CID 160657238

IUPAC4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine
SMILESCOc1ccc(-c2nc(CCN)co2)cc1.[C-]#[N+]Cc1coc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C12H10N2O2.C12H14N2O2/c1-13-7-10-8-16-12(14-10)9-3-5-11(15-2)6-4-9;1-15-11-4-2-9(3-5-11)12-14-10(6-7-13)8-16-12/h3-6,8H,7H2,2H3;2-5,8H,6-7,13H2,1H3
InChIKeyRLFBPJSPVFZVJP-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.62
Rot. Bonds7

About 4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine

4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine (PubChem CID 160657238) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine.

Molecular Properties

Compound Name4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine
PubChem CID160657238
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine
SMILESCOc1ccc(-c2nc(CCN)co2)cc1.[C-]#[N+]Cc1coc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C12H10N2O2.C12H14N2O2/c1-13-7-10-8-16-12(14-10)9-3-5-11(15-2)6-4-9;1-15-11-4-2-9(3-5-11)12-14-10(6-7-13)8-16-12/h3-6,8H,7H2,2H3;2-5,8H,6-7,13H2,1H3
InChIKeyRLFBPJSPVFZVJP-UHFFFAOYSA-N
XLogP4.62
TPSA100.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-oxazole;4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole
CID 161103222
2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanamine
CID 25324136
2-[2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]ethanamine
CID 82489230
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl butanoate
CID 55537653
2-[2-(4-ethoxy-3-methylphenyl)-1,3-oxazol-4-yl]ethanamine
CID 96662741
4-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]aniline
CID 56672873
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetonitrile;2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine
CID 159604704
2-[2-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-4-yl]ethanamine
CID 82479428
4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole
CID 55542268
1-(3,5-dimethoxyphenyl)-N-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine
CID 56672439
4-[(4-fluorophenyl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-oxazole
CID 55537742
2-(4-methoxyphenyl)-4-(triazol-1-ylmethyl)-1,3-oxazole
CID 69424980

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine?
The IUPAC name of 4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine (CID 160657238) is 4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine.
What is the SMILES notation for 4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine?
The canonical SMILES for 4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine is COc1ccc(-c2nc(CCN)co2)cc1.[C-]#[N+]Cc1coc(-c2ccc(OC)cc2)n1.
What is the InChIKey of 4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine?
The InChIKey is RLFBPJSPVFZVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2.C12H14N2O2/c1-13-7-10-8-16-12(14-10)9-3-5-11(15-2)6-4-9;1-15-11-4-2-9(3-5-11)12-14-10(6-7-13)8-16-12/h3-6,8H,7H2,2H3;2-5,8H,6-7,13H2,1H3.
What are the key properties of 4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine?
4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine has a molecular weight of 432.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanomethyl)-2-(4-methoxyphenyl)-1,3-oxazole;2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine is sourced from PubChem (CID 160657238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).