ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate

C16H17N3O2 — CID 66486835

IUPACethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1N)c1cccnc1
InChIInChI=1S/C16H17N3O2/c1-2-21-16(20)10-15(12-6-5-9-18-11-12)19-14-8-4-3-7-13(14)17/h3-11,19H,2,17H2,1H3/b15-10+
InChIKeyWSXPTSBXHDADCQ-XNTDXEJSSA-N
MW283.33 g/mol
LogP2.68
Rot. Bonds5

About ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate

ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate (PubChem CID 66486835) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate
PubChem CID66486835
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Nameethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1N)c1cccnc1
InChIInChI=1S/C16H17N3O2/c1-2-21-16(20)10-15(12-6-5-9-18-11-12)19-14-8-4-3-7-13(14)17/h3-11,19H,2,17H2,1H3/b15-10+
InChIKeyWSXPTSBXHDADCQ-XNTDXEJSSA-N
XLogP2.68
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
ethyl (E)-3-(2-amino-4-methoxyanilino)-3-pyridin-4-ylprop-2-enoate
CID 66486874
ethyl (E)-3-(pyridine-3-carbonylamino)prop-2-enoate
CID 102078444
ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
CID 164679544
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl (E)-3-[3-hydroxy-2-(3-methylbut-2-enyl)anilino]-3-phenylprop-2-enoate
CID 68544553
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
(E)-N-(2-aminophenyl)-3-pyridin-3-ylprop-2-enamide
CID 168818983
1-(2-aminophenyl)-3-(pyridin-3-ylmethyl)urea
CID 67416886

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate (CID 66486835) is ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate is CCOC(=O)/C=C(/Nc1ccccc1N)c1cccnc1.
What is the InChIKey of ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate?
The InChIKey is WSXPTSBXHDADCQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-21-16(20)10-15(12-6-5-9-18-11-12)19-14-8-4-3-7-13(14)17/h3-11,19H,2,17H2,1H3/b15-10+.
What are the key properties of ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate?
ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate has a molecular weight of 283.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-aminoanilino)-3-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 66486835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).