4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide

C22H24N2O5 — CID 163154362

IUPAC4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide
SMILESCCOC(=O)C=Cc1ccc(N[NH+]([O-])c2ccc(C=CC(=O)OCC)cc2)cc1
InChIInChI=1S/C22H24N2O5/c1-3-28-21(25)15-9-17-5-11-19(12-6-17)23-24(27)20-13-7-18(8-14-20)10-16-22(26)29-4-2/h5-16,23-24H,3-4H2,1-2H3
InChIKeyONKGZPJDKMBZNC-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.88
Rot. Bonds9

About 4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide

4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide (PubChem CID 163154362) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide.

Molecular Properties

Compound Name4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide
PubChem CID163154362
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide
SMILESCCOC(=O)C=Cc1ccc(N[NH+]([O-])c2ccc(C=CC(=O)OCC)cc2)cc1
InChIInChI=1S/C22H24N2O5/c1-3-28-21(25)15-9-17-5-11-19(12-6-17)23-24(27)20-13-7-18(8-14-20)10-16-22(26)29-4-2/h5-16,23-24H,3-4H2,1-2H3
InChIKeyONKGZPJDKMBZNC-UHFFFAOYSA-N
XLogP2.88
TPSA92.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate
CID 15982465
ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35951214
ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate
CID 107650781
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-[4-[(2-amino-3-methoxypropanoyl)amino]phenyl]prop-2-enoate
CID 81071877

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide?
The IUPAC name of 4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide (CID 163154362) is 4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide.
What is the SMILES notation for 4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide?
The canonical SMILES for 4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide is CCOC(=O)C=Cc1ccc(N[NH+]([O-])c2ccc(C=CC(=O)OCC)cc2)cc1.
What is the InChIKey of 4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide?
The InChIKey is ONKGZPJDKMBZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-28-21(25)15-9-17-5-11-19(12-6-17)23-24(27)20-13-7-18(8-14-20)10-16-22(26)29-4-2/h5-16,23-24H,3-4H2,1-2H3.
What are the key properties of 4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide?
4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide has a molecular weight of 396.44 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-3-oxoprop-1-enyl)-N-[4-(3-ethoxy-3-oxoprop-1-enyl)anilino]benzeneamine oxide is sourced from PubChem (CID 163154362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).