methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate

C20H22N2O3 — CID 16648205

IUPACmethyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\Nc1ccc(C)c(C)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H22N2O3/c1-14-9-10-17(11-15(14)2)22-18(12-19(23)25-3)20(24)21-13-16-7-5-4-6-8-16/h4-12,22H,13H2,1-3H3,(H,21,24)/b18-12-
InChIKeyNVKBPHCJBSXQEQ-PDGQHHTCSA-N
MW338.41 g/mol
LogP3.09
Rot. Bonds6

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

methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate (PubChem CID 16648205) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate
PubChem CID16648205
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\Nc1ccc(C)c(C)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H22N2O3/c1-14-9-10-17(11-15(14)2)22-18(12-19(23)25-3)20(24)21-13-16-7-5-4-6-8-16/h4-12,22H,13H2,1-3H3,(H,21,24)/b18-12-
InChIKeyNVKBPHCJBSXQEQ-PDGQHHTCSA-N
XLogP3.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-(benzylamino)-3-(4-methoxyanilino)-4-oxobut-2-enoate
CID 16648188
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate
CID 54716134
5-acetamido-N-benzyl-2-methoxybenzamide
CID 110764462
1-benzyl-3-[4-(4-methoxy-3-methylphenyl)phenyl]urea
CID 142000111
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
1-N-benzyl-1-N'-(3,4-dimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974842
N'-(3-chloro-4-methylphenyl)-N-[(3,4-dimethoxyphenyl)methyl]oxamide
CID 108985903
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
N'-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]oxamide
CID 7585276
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate (CID 16648205) is methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate is COC(=O)/C=C(\Nc1ccc(C)c(C)c1)C(=O)NCc1ccccc1.
What is the InChIKey of methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate?
The InChIKey is NVKBPHCJBSXQEQ-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-9-10-17(11-15(14)2)22-18(12-19(23)25-3)20(24)21-13-16-7-5-4-6-8-16/h4-12,22H,13H2,1-3H3,(H,21,24)/b18-12-.
What are the key properties of methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate?
methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate has a molecular weight of 338.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 16648205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).