methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate

C22H24N2O4 — CID 78773378

IUPACmethyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)C=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H24N2O4/c1-4-17-7-5-6-8-19(17)23-20(25)15-24(2)21(26)14-11-16-9-12-18(13-10-16)22(27)28-3/h5-14H,4,15H2,1-3H3,(H,23,25)
InChIKeyKNHKDAWCPYHISZ-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.15
Rot. Bonds7

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

methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate (PubChem CID 78773378) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
PubChem CID78773378
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)C=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H24N2O4/c1-4-17-7-5-6-8-19(17)23-20(25)15-24(2)21(26)14-11-16-9-12-18(13-10-16)22(27)28-3/h5-14H,4,15H2,1-3H3,(H,23,25)
InChIKeyKNHKDAWCPYHISZ-UHFFFAOYSA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
CID 8503568
(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide
CID 46564044
3-(3-chlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 78756435
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55510870
(E)-3-(2,5-dichlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55456685
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 51144379
methyl 4-[(E)-3-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637365
[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592276
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55333062
methyl 4-[(E)-3-oxo-3-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxyprop-1-enyl]benzoate
CID 8637215
methyl 4-[[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036138
N-(2-ethylphenyl)-2-[[2-(4-formylphenoxy)acetyl]-methylamino]acetamide
CID 78761830

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate (CID 78773378) is methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate is CCc1ccccc1NC(=O)CN(C)C(=O)C=Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is KNHKDAWCPYHISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-17-7-5-6-8-19(17)23-20(25)15-24(2)21(26)14-11-16-9-12-18(13-10-16)22(27)28-3/h5-14H,4,15H2,1-3H3,(H,23,25).
What are the key properties of methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 380.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 78773378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).