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

C23H21N3O4 — CID 40584808

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C23H21N3O4/c1-15(23(29)26-20-11-9-18(10-12-20)24-16(2)27)30-22(28)14-13-19-8-7-17-5-3-4-6-21(17)25-19/h3-15H,1-2H3,(H,24,27)(H,26,29)/b14-13+/t15-/m1/s1
InChIKeyJAQSADIKMXRRBY-SZGUKTLCSA-N
MW403.44 g/mol
LogP3.78
Rot. Bonds6

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

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 40584808) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID40584808
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C23H21N3O4/c1-15(23(29)26-20-11-9-18(10-12-20)24-16(2)27)30-22(28)14-13-19-8-7-17-5-3-4-6-21(17)25-19/h3-15H,1-2H3,(H,24,27)(H,26,29)/b14-13+/t15-/m1/s1
InChIKeyJAQSADIKMXRRBY-SZGUKTLCSA-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 [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylprop-2-enoate
CID 71953149
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 42973298
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 29379678
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55420521
[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8851122
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18288441
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46688045
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate
CID 100842274
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607806
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40584895
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (CID 40584808) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc3ccccc3n2)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is JAQSADIKMXRRBY-SZGUKTLCSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15(23(29)26-20-11-9-18(10-12-20)24-16(2)27)30-22(28)14-13-19-8-7-17-5-3-4-6-21(17)25-19/h3-15H,1-2H3,(H,24,27)(H,26,29)/b14-13+/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-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 [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 40584808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).