ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate

C14H19NO4 — CID 14383551

IUPACethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H19NO4/c1-5-19-14(16)8-10(2)15-11-6-7-12(17-3)13(9-11)18-4/h6-9,15H,5H2,1-4H3/b10-8+
InChIKeyMBHFIOOFCDTZMD-CSKARUKUSA-N
MW265.31 g/mol
LogP2.58
Rot. Bonds6

About ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate

ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate (PubChem CID 14383551) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
PubChem CID14383551
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H19NO4/c1-5-19-14(16)8-10(2)15-11-6-7-12(17-3)13(9-11)18-4/h6-9,15H,5H2,1-4H3/b10-8+
InChIKeyMBHFIOOFCDTZMD-CSKARUKUSA-N
XLogP2.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(3,4-dimethoxyanilino)but-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

ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
(3,4-dimethoxyphenyl)urea
CID 21197430
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
N-(2-aminoethyl)-N'-(3,4-dimethoxyphenyl)oxamide
CID 43315993
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate
CID 3279550
methyl 3-(2-methoxy-5-methylanilino)but-2-enoate
CID 156769346
ethyl N-(4-fluoro-3-methoxyphenyl)carbamate
CID 114840894
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009646
methyl (Z)-3-(3-methylanilino)but-2-enoate
CID 129322620

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate?
The IUPAC name of ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate (CID 14383551) is ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate is CCOC(=O)/C=C(\C)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate?
The InChIKey is MBHFIOOFCDTZMD-CSKARUKUSA-N. The full InChI is InChI=1S/C14H19NO4/c1-5-19-14(16)8-10(2)15-11-6-7-12(17-3)13(9-11)18-4/h6-9,15H,5H2,1-4H3/b10-8+.
What are the key properties of ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate?
ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate has a molecular weight of 265.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate is sourced from PubChem (CID 14383551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).