[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

C23H22N2O3 — CID 55420521

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C23H22N2O3/c1-15-7-6-8-16(2)22(15)25-23(27)17(3)28-21(26)14-13-19-12-11-18-9-4-5-10-20(18)24-19/h4-14,17H,1-3H3,(H,25,27)/b14-13+
InChIKeyVCZWCSOOVORZLD-BUHFOSPRSA-N
MW374.44 g/mol
LogP4.44
Rot. Bonds5

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 55420521) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID55420521
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C23H22N2O3/c1-15-7-6-8-16(2)22(15)25-23(27)17(3)28-21(26)14-13-19-12-11-18-9-4-5-10-20(18)24-19/h4-14,17H,1-3H3,(H,25,27)/b14-13+
InChIKeyVCZWCSOOVORZLD-BUHFOSPRSA-N
XLogP4.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40584808
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46688045
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylprop-2-enoate
CID 71953149
[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8851122
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 42973298
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18288441
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 29379678
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate
CID 100842274
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740476
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (CID 55420521) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is Cc1cccc(C)c1NC(=O)C(C)OC(=O)/C=C/c1ccc2ccccc2n1.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is VCZWCSOOVORZLD-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-15-7-6-8-16(2)22(15)25-23(27)17(3)28-21(26)14-13-19-12-11-18-9-4-5-10-20(18)24-19/h4-14,17H,1-3H3,(H,25,27)/b14-13+.
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 374.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 55420521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).