methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate

C19H20N2O4 — CID 16648188

IUPACmethyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\Nc1ccc(OC)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H20N2O4/c1-24-16-10-8-15(9-11-16)21-17(12-18(22)25-2)19(23)20-13-14-6-4-3-5-7-14/h3-12,21H,13H2,1-2H3,(H,20,23)/b17-12-
InChIKeyJAORRIVXFPLWMC-ATVHPVEESA-N
MW340.38 g/mol
LogP2.48
Rot. Bonds7

About methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate

methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate (PubChem CID 16648188) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate
PubChem CID16648188
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\Nc1ccc(OC)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H20N2O4/c1-24-16-10-8-15(9-11-16)21-17(12-18(22)25-2)19(23)20-13-14-6-4-3-5-7-14/h3-12,21H,13H2,1-2H3,(H,20,23)/b17-12-
InChIKeyJAORRIVXFPLWMC-ATVHPVEESA-N
XLogP2.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate
CID 16648205
1-N-benzyl-1-N'-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974834
ethyl (Z)-3-(4-methoxyanilino)-4-oxo-4-phenylbut-2-enoate
CID 118156749
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
2-[4-(benzylamino)phenyl]-N-(4-methoxyphenyl)acetamide
CID 46045417
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109136562
(E)-N-[(4-methoxyphenyl)methyl]-2-methylbut-2-enamide
CID 134086963
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
N-benzyl-N'-(4-propoxyphenyl)oxamide
CID 124624786
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686
dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate
CID 5381085
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate (CID 16648188) is methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate is COC(=O)/C=C(\Nc1ccc(OC)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate?
The InChIKey is JAORRIVXFPLWMC-ATVHPVEESA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-16-10-8-15(9-11-16)21-17(12-18(22)25-2)19(23)20-13-14-6-4-3-5-7-14/h3-12,21H,13H2,1-2H3,(H,20,23)/b17-12-.
What are the key properties of methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate?
methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate has a molecular weight of 340.38 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 16648188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).