ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate

C11H20N4O4 — CID 135992543

IUPACethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C(N)=N/N=C\N(C)C)=C(/O)OCC
InChIInChI=1S/C11H20N4O4/c1-5-18-10(16)8(11(17)19-6-2)9(12)14-13-7-15(3)4/h7,16H,5-6H2,1-4H3,(H2,12,14)/b10-8-,13-7-
InChIKeyURHVYTGMCAHYEM-KSRYPTQOSA-N
MW272.31 g/mol
LogP0.22
Rot. Bonds7

About ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate

ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate (PubChem CID 135992543) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
PubChem CID135992543
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Nameethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C(N)=N/N=C\N(C)C)=C(/O)OCC
InChIInChI=1S/C11H20N4O4/c1-5-18-10(16)8(11(17)19-6-2)9(12)14-13-7-15(3)4/h7,16H,5-6H2,1-4H3,(H2,12,14)/b10-8-,13-7-
InChIKeyURHVYTGMCAHYEM-KSRYPTQOSA-N
XLogP0.22
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-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)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(5-methylfuran-2-yl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135879882
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135475531
ethyl (Z)-2-[(Z)-N'-[(4-tert-butylphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 135624244
ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate
CID 135517603
ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 172915198
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 137269648
ethyl 3-ethoxy-3-hydroxy-2-[N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135506284
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135475545
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(Z)-1-pyridin-2-ylethylideneamino]carbamimidoyl]prop-2-enoate
CID 135681168
ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate
CID 135788588
ethyl (2E)-2-amino-2-hydroxyiminoacetate
CID 6411350
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate (CID 135992543) is ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate is CCOC(=O)C(/C(N)=N/N=C\N(C)C)=C(/O)OCC.
What is the InChIKey of ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate?
The InChIKey is URHVYTGMCAHYEM-KSRYPTQOSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-5-18-10(16)8(11(17)19-6-2)9(12)14-13-7-15(3)4/h7,16H,5-6H2,1-4H3,(H2,12,14)/b10-8-,13-7-.
What are the key properties of ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate?
ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate has a molecular weight of 272.31 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135992543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).