ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate

C20H23N3O5 — CID 139353122

IUPACethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate
SMILES[H]/N=C/C(C(=O)OCC)=C(\Nc1cccc(-c2cc(OC)ccc2O)n1)OCC
InChIInChI=1S/C20H23N3O5/c1-4-27-19(15(12-21)20(25)28-5-2)23-18-8-6-7-16(22-18)14-11-13(26-3)9-10-17(14)24/h6-12,21,24H,4-5H2,1-3H3,(H,22,23)/b19-15-,21-12+
InChIKeyIDWPNTJPSRRYMK-GJSYAYTRSA-N
MW385.42 g/mol
LogP3.34
Rot. Bonds9

About ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate

ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate (PubChem CID 139353122) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate
PubChem CID139353122
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Nameethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate
SMILES[H]/N=C/C(C(=O)OCC)=C(\Nc1cccc(-c2cc(OC)ccc2O)n1)OCC
InChIInChI=1S/C20H23N3O5/c1-4-27-19(15(12-21)20(25)28-5-2)23-18-8-6-7-16(22-18)14-11-13(26-3)9-10-17(14)24/h6-12,21,24H,4-5H2,1-3H3,(H,22,23)/b19-15-,21-12+
InChIKeyIDWPNTJPSRRYMK-GJSYAYTRSA-N
XLogP3.34
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate with MolForge

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Related Compounds

ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate
CID 144586178
2-[6-[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]-2-pyridinyl]-4-methoxyphenol;manganese(3+);triacetate
CID 159382088
2-[6-[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]-2-pyridinyl]-5-methylphenol;manganese(3+);trichloride
CID 159050723
2-[6-[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]-2-pyridinyl]-6-methylphenol
CID 159753268
ethyl 2-oxo-2-[(6-phenyl-2-pyridinyl)amino]acetate
CID 110481902
2-hydroxy-5-methoxy-N-[6-(4-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 138458852
ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
CID 12557671
2-(4-methoxyphenoxy)-N-(6-methyl-2-pyridinyl)acetamide
CID 3146339
N-(5-ethyl-1H-pyrazol-3-yl)-2-hydroxy-5-methoxybenzamide
CID 112687144
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
2-(7-chloro-8-ethoxy-4-methylquinolin-2-yl)-4-methoxyphenol
CID 169419996
N-[2-(2-hydroxy-5-methoxyphenyl)-7-methoxy-4-methylquinolin-6-yl]-2-methoxyacetamide
CID 169413461

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate (CID 139353122) is ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate is [H]/N=C/C(C(=O)OCC)=C(\Nc1cccc(-c2cc(OC)ccc2O)n1)OCC.
What is the InChIKey of ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate?
The InChIKey is IDWPNTJPSRRYMK-GJSYAYTRSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-4-27-19(15(12-21)20(25)28-5-2)23-18-8-6-7-16(22-18)14-11-13(26-3)9-10-17(14)24/h6-12,21,24H,4-5H2,1-3H3,(H,22,23)/b19-15-,21-12+.
What are the key properties of ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate?
ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate has a molecular weight of 385.42 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethoxy-3-[[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]amino]-2-methanimidoylprop-2-enoate is sourced from PubChem (CID 139353122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).