[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C28H24N2O3 — CID 16607788

IUPAC[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H24N2O3/c31-26(30(19-22-9-3-1-4-10-22)20-23-11-5-2-6-12-23)21-33-27(32)17-16-25-14-7-13-24-15-8-18-29-28(24)25/h1-18H,19-21H2/b17-16+
InChIKeySUTGXYVSQUACCH-WUKNDPDISA-N
MW436.51 g/mol
LogP5.02
Rot. Bonds8

About [2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607788) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607788
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H24N2O3/c31-26(30(19-22-9-3-1-4-10-22)20-23-11-5-2-6-12-23)21-33-27(32)17-16-25-14-7-13-24-15-8-18-29-28(24)25/h1-18H,19-21H2/b17-16+
InChIKeySUTGXYVSQUACCH-WUKNDPDISA-N
XLogP5.02
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55521835
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608083
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648
[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860757
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
cyanomethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607642
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607784
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607945
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55562408
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16607788) is [2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is O=C(/C=C/c1cccc2cccnc12)OCC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is SUTGXYVSQUACCH-WUKNDPDISA-N. The full InChI is InChI=1S/C28H24N2O3/c31-26(30(19-22-9-3-1-4-10-22)20-23-11-5-2-6-12-23)21-33-27(32)17-16-25-14-7-13-24-15-8-18-29-28(24)25/h1-18H,19-21H2/b17-16+.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 436.51 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).