ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate

C16H21N3O6 — CID 137269648

IUPACethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
SMILESCCOC(=O)C(=C(/O)OCC)/C(N)=N\N=C\c1cccc(OC)c1O
InChIInChI=1S/C16H21N3O6/c1-4-24-15(21)12(16(22)25-5-2)14(17)19-18-9-10-7-6-8-11(23-3)13(10)20/h6-9,20-21H,4-5H2,1-3H3,(H2,17,19)/b15-12-,18-9+
InChIKeyDZBOMFYEUUVVHX-LXLSLYCHSA-N
MW351.36 g/mol
LogP1.46
Rot. Bonds8

About ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate

ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate (PubChem CID 137269648) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
PubChem CID137269648
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Nameethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
SMILESCCOC(=O)C(=C(/O)OCC)/C(N)=N\N=C\c1cccc(OC)c1O
InChIInChI=1S/C16H21N3O6/c1-4-24-15(21)12(16(22)25-5-2)14(17)19-18-9-10-7-6-8-11(23-3)13(10)20/h6-9,20-21H,4-5H2,1-3H3,(H2,17,19)/b15-12-,18-9+
InChIKeyDZBOMFYEUUVVHX-LXLSLYCHSA-N
XLogP1.46
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-ethoxy-3-hydroxy-2-[N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135506284
ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 172915198
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
ethyl (Z)-2-[(Z)-N'-[(4-tert-butylphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 135624244
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848
(E)-(2-hydroxy-3-methoxyphenyl)methylideneurea
CID 137275710
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135475545
ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate
CID 135788588
ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 135992543
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
CID 135657427
2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 177385575
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate (CID 137269648) is ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate is CCOC(=O)C(=C(/O)OCC)/C(N)=N\N=C\c1cccc(OC)c1O.
What is the InChIKey of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
The InChIKey is DZBOMFYEUUVVHX-LXLSLYCHSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-4-24-15(21)12(16(22)25-5-2)14(17)19-18-9-10-7-6-8-11(23-3)13(10)20/h6-9,20-21H,4-5H2,1-3H3,(H2,17,19)/b15-12-,18-9+.
What are the key properties of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate has a molecular weight of 351.36 g/mol, XLogP of 1.46, 8 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-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate is sourced from PubChem (CID 137269648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).