methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate

C14H18N2O3 — CID 103233920

IUPACmethyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1cccc(NC(C)=O)c1
InChIInChI=1S/C14H18N2O3/c1-10(14(18)19-3)7-8-15-12-5-4-6-13(9-12)16-11(2)17/h4-7,9,15H,8H2,1-3H3,(H,16,17)/b10-7+
InChIKeyVLPFNYOBLLSLGY-JXMROGBWSA-N
MW262.31 g/mol
LogP2.18
Rot. Bonds5

About methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate

methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate (PubChem CID 103233920) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate
PubChem CID103233920
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1cccc(NC(C)=O)c1
InChIInChI=1S/C14H18N2O3/c1-10(14(18)19-3)7-8-15-12-5-4-6-13(9-12)16-11(2)17/h4-7,9,15H,8H2,1-3H3,(H,16,17)/b10-7+
InChIKeyVLPFNYOBLLSLGY-JXMROGBWSA-N
XLogP2.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
CID 103251384
methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate
CID 103236996
methyl 3-(3-acetamidoanilino)-2-hydroxy-2-methylpropanoate
CID 113436467
N-(3-acetamidophenyl)-3-methoxybut-2-enamide
CID 54455732
(E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid
CID 103233899
N'-(3-acetamidophenyl)-N-phenyloxamide
CID 45001278
2-(3-acetamidoanilino)-N-prop-2-enylacetamide
CID 54831608
methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
CID 103232319
N-(3-methylphenyl)acetamide
CID 10843
N'-(3-acetamidophenyl)-N-(4-bromophenyl)propanediamide
CID 108955491
N-(3-acetamidophenyl)-3-bromopropanamide
CID 115571578

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate (CID 103233920) is methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNc1cccc(NC(C)=O)c1.
What is the InChIKey of methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate?
The InChIKey is VLPFNYOBLLSLGY-JXMROGBWSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(14(18)19-3)7-8-15-12-5-4-6-13(9-12)16-11(2)17/h4-7,9,15H,8H2,1-3H3,(H,16,17)/b10-7+.
What are the key properties of methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate?
methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate is sourced from PubChem (CID 103233920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).