methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate

C22H24N2O4 — CID 8503568

IUPACmethyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N(C)CC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C22H24N2O4/c1-15-6-5-7-19(16(15)2)23-20(25)14-24(3)21(26)13-10-17-8-11-18(12-9-17)22(27)28-4/h5-13H,14H2,1-4H3,(H,23,25)/b13-10+
InChIKeyXXPNUVNSDUSKCR-JLHYYAGUSA-N
MW380.44 g/mol
LogP3.20
Rot. Bonds6

About methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate (PubChem CID 8503568) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
PubChem CID8503568
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N(C)CC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C22H24N2O4/c1-15-6-5-7-19(16(15)2)23-20(25)14-24(3)21(26)13-10-17-8-11-18(12-9-17)22(27)28-4/h5-13H,14H2,1-4H3,(H,23,25)/b13-10+
InChIKeyXXPNUVNSDUSKCR-JLHYYAGUSA-N
XLogP3.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
CID 78773378
methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 55331697
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylprop-2-enamide
CID 8500811
methyl 4-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethoxy]benzoate
CID 55831904
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethylbenzamide
CID 8503637
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 26903859
N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
CID 37276622
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 8500714
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 55771191
4-chloro-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 8503588
methyl 4-[[[2-(2,3-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
CID 3877148
N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide
CID 55566510

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate (CID 8503568) is methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N(C)CC(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is XXPNUVNSDUSKCR-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-6-5-7-19(16(15)2)23-20(25)14-24(3)21(26)13-10-17-8-11-18(12-9-17)22(27)28-4/h5-13H,14H2,1-4H3,(H,23,25)/b13-10+.
What are the key properties of methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 380.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8503568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).