ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate

C17H19N3O3 — CID 66486874

IUPACethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccc(OC)cc1N)c1ccncc1
InChIInChI=1S/C17H19N3O3/c1-3-23-17(21)11-16(12-6-8-19-9-7-12)20-15-5-4-13(22-2)10-14(15)18/h4-11,20H,3,18H2,1-2H3/b16-11+
InChIKeyGHHXNZSKSZRSKD-LFIBNONCSA-N
MW313.36 g/mol
LogP2.69
Rot. Bonds6

About ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate

ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate (PubChem CID 66486874) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate
PubChem CID66486874
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccc(OC)cc1N)c1ccncc1
InChIInChI=1S/C17H19N3O3/c1-3-23-17(21)11-16(12-6-8-19-9-7-12)20-15-5-4-13(22-2)10-14(15)18/h4-11,20H,3,18H2,1-2H3/b16-11+
InChIKeyGHHXNZSKSZRSKD-LFIBNONCSA-N
XLogP2.69
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate (CID 66486874) is ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate is CCOC(=O)/C=C(/Nc1ccc(OC)cc1N)c1ccncc1.
What is the InChIKey of ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate?
The InChIKey is GHHXNZSKSZRSKD-LFIBNONCSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-23-17(21)11-16(12-6-8-19-9-7-12)20-15-5-4-13(22-2)10-14(15)18/h4-11,20H,3,18H2,1-2H3/b16-11+.
What are the key properties of ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate?
ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate has a molecular weight of 313.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate is sourced from PubChem (CID 66486874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).