[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate

C23H21N3O4 — CID 16607806

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cccc3cccnc23)cc1
InChIInChI=1S/C23H21N3O4/c1-15(23(29)26-20-11-9-19(10-12-20)25-16(2)27)30-21(28)13-8-18-6-3-5-17-7-4-14-24-22(17)18/h3-15H,1-2H3,(H,25,27)(H,26,29)/b13-8+
InChIKeyBURFUCROEZCUSG-MDWZMJQESA-N
MW403.44 g/mol
LogP3.78
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607806) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607806
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cccc3cccnc23)cc1
InChIInChI=1S/C23H21N3O4/c1-15(23(29)26-20-11-9-19(10-12-20)25-16(2)27)30-21(28)13-8-18-6-3-5-17-7-4-14-24-22(17)18/h3-15H,1-2H3,(H,25,27)(H,26,29)/b13-8+
InChIKeyBURFUCROEZCUSG-MDWZMJQESA-N
XLogP3.78
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617923
(1-amino-1-oxopropan-2-yl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16608019
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607812
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617866
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16625788
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55509264
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617730
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8871749
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608038
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40584808
methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 24623415
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608149

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16607806) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cccc3cccnc23)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is BURFUCROEZCUSG-MDWZMJQESA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15(23(29)26-20-11-9-19(10-12-20)25-16(2)27)30-21(28)13-8-18-6-3-5-17-7-4-14-24-22(17)18/h3-15H,1-2H3,(H,25,27)(H,26,29)/b13-8+.
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 403.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).