(E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide

C18H18Cl2N2O2 — CID 5370699

IUPAC(E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide
SMILESCO/C(C)=C(/Nc1ccc(C)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2N2O2/c1-11-4-7-14(8-5-11)21-17(12(2)24-3)18(23)22-16-10-13(19)6-9-15(16)20/h4-10,21H,1-3H3,(H,22,23)/b17-12+
InChIKeyWKNJDISMGNAZSX-SFQUDFHCSA-N
MW365.26 g/mol
LogP5.23
Rot. Bonds5

About (E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide

(E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide (PubChem CID 5370699) has the molecular formula C18H18Cl2N2O2 and a molecular weight of 365.26 g/mol. Its IUPAC name is (E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide
PubChem CID5370699
Molecular FormulaC18H18Cl2N2O2
Molecular Weight365.26 g/mol
Exact Mass364.07
IUPAC Name(E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide
SMILESCO/C(C)=C(/Nc1ccc(C)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2N2O2/c1-11-4-7-14(8-5-11)21-17(12(2)24-3)18(23)22-16-10-13(19)6-9-15(16)20/h4-10,21H,1-3H3,(H,22,23)/b17-12+
InChIKeyWKNJDISMGNAZSX-SFQUDFHCSA-N
XLogP5.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
N'-(2,5-dichlorophenyl)-N-(2,4-dimethylphenyl)oxamide
CID 108500949
N-(2,5-dichlorophenyl)-N'-[(4-methylphenyl)methylideneamino]oxamide
CID 3500417
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817193
N-(3-acetamidophenyl)-N'-(2,5-dichlorophenyl)oxamide
CID 108501018
1-(5-chloro-2-methylphenyl)-3-(4-methylphenyl)urea
CID 4577351
1-(2,5-dichlorophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108886172
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
N-(2,5-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 4624473
N'-(2,5-dichlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108500936
2-(4-acetamidophenoxy)-N-(2,5-dichlorophenyl)acetamide
CID 7203488
N-(2,5-dichlorophenyl)-N'-propan-2-yloxamide
CID 2988512

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide?
The IUPAC name of (E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide (CID 5370699) is (E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide.
What is the SMILES notation for (E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide?
The canonical SMILES for (E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide is CO/C(C)=C(/Nc1ccc(C)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide?
The InChIKey is WKNJDISMGNAZSX-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2/c1-11-4-7-14(8-5-11)21-17(12(2)24-3)18(23)22-16-10-13(19)6-9-15(16)20/h4-10,21H,1-3H3,(H,22,23)/b17-12+.
What are the key properties of (E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide?
(E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide has a molecular weight of 365.26 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,5-dichlorophenyl)-3-methoxy-2-(4-methylanilino)but-2-enamide is sourced from PubChem (CID 5370699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).