ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate

C17H21N3O5 — CID 67474100

IUPACethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(NC(C)=O)c(OCCOC)c1
InChIInChI=1S/C17H21N3O5/c1-4-24-17(22)13(10-18)11-19-14-5-6-15(20-12(2)21)16(9-14)25-8-7-23-3/h5-6,9,11,19H,4,7-8H2,1-3H3,(H,20,21)/b13-11+
InChIKeyHNUPKRDNKDUJEA-ACCUITESSA-N
MW347.37 g/mol
LogP2.05
Rot. Bonds9

About ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate

ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate (PubChem CID 67474100) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate
PubChem CID67474100
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Nameethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(NC(C)=O)c(OCCOC)c1
InChIInChI=1S/C17H21N3O5/c1-4-24-17(22)13(10-18)11-19-14-5-6-15(20-12(2)21)16(9-14)25-8-7-23-3/h5-6,9,11,19H,4,7-8H2,1-3H3,(H,20,21)/b13-11+
InChIKeyHNUPKRDNKDUJEA-ACCUITESSA-N
XLogP2.05
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-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)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate
CID 177021284
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate (CID 67474100) is ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(NC(C)=O)c(OCCOC)c1.
What is the InChIKey of ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate?
The InChIKey is HNUPKRDNKDUJEA-ACCUITESSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-4-24-17(22)13(10-18)11-19-14-5-6-15(20-12(2)21)16(9-14)25-8-7-23-3/h5-6,9,11,19H,4,7-8H2,1-3H3,(H,20,21)/b13-11+.
What are the key properties of ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate?
ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate has a molecular weight of 347.37 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 67474100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).