ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate

C22H25N3O5 — CID 135475545

IUPACethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
SMILESCCOC(=O)C(/C(N)=N/N=C/c1ccc(OCc2ccccc2)cc1)=C(/O)OCC
InChIInChI=1S/C22H25N3O5/c1-3-28-21(26)19(22(27)29-4-2)20(23)25-24-14-16-10-12-18(13-11-16)30-15-17-8-6-5-7-9-17/h5-14,26H,3-4,15H2,1-2H3,(H2,23,25)/b21-19-,24-14+
InChIKeyRPLLLDHBCCGJRY-IDXJUJODSA-N
MW411.46 g/mol
LogP3.33
Rot. Bonds10

About ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate

ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate (PubChem CID 135475545) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
PubChem CID135475545
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nameethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
SMILESCCOC(=O)C(/C(N)=N/N=C/c1ccc(OCc2ccccc2)cc1)=C(/O)OCC
InChIInChI=1S/C22H25N3O5/c1-3-28-21(26)19(22(27)29-4-2)20(23)25-24-14-16-10-12-18(13-11-16)30-15-17-8-6-5-7-9-17/h5-14,26H,3-4,15H2,1-2H3,(H2,23,25)/b21-19-,24-14+
InChIKeyRPLLLDHBCCGJRY-IDXJUJODSA-N
XLogP3.33
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-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 (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135475531
ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate
CID 135788588
ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(5-methylfuran-2-yl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135879882
ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate
CID 135517603
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076
4-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 792365
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
N'-[(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 2692945
methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6902718
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate (CID 135475545) is ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate is CCOC(=O)C(/C(N)=N/N=C/c1ccc(OCc2ccccc2)cc1)=C(/O)OCC.
What is the InChIKey of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
The InChIKey is RPLLLDHBCCGJRY-IDXJUJODSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-3-28-21(26)19(22(27)29-4-2)20(23)25-24-14-16-10-12-18(13-11-16)30-15-17-8-6-5-7-9-17/h5-14,26H,3-4,15H2,1-2H3,(H2,23,25)/b21-19-,24-14+.
What are the key properties of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate has a molecular weight of 411.46 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate is sourced from PubChem (CID 135475545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).