ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate

C23H31N5O4 — CID 143565779

IUPACethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate
SMILESCCOC(=O)/C(CN(C)/C=C\NC)=N\N(C)c1ccc(NCc2ccc(O)cc2O)cc1
InChIInChI=1S/C23H31N5O4/c1-5-32-23(31)21(16-27(3)13-12-24-2)26-28(4)19-9-7-18(8-10-19)25-15-17-6-11-20(29)14-22(17)30/h6-14,24-25,29-30H,5,15-16H2,1-4H3/b13-12-,26-21-
InChIKeyFSOMGQHHYWPLIX-KOXAENSYSA-N
MW441.53 g/mol
LogP2.69
Rot. Bonds11

About ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate

ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate (PubChem CID 143565779) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate
PubChem CID143565779
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Nameethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate
SMILESCCOC(=O)/C(CN(C)/C=C\NC)=N\N(C)c1ccc(NCc2ccc(O)cc2O)cc1
InChIInChI=1S/C23H31N5O4/c1-5-32-23(31)21(16-27(3)13-12-24-2)26-28(4)19-9-7-18(8-10-19)25-15-17-6-11-20(29)14-22(17)30/h6-14,24-25,29-30H,5,15-16H2,1-4H3/b13-12-,26-21-
InChIKeyFSOMGQHHYWPLIX-KOXAENSYSA-N
XLogP2.69
TPSA109.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate?
The IUPAC name of ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate (CID 143565779) is ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate.
What is the SMILES notation for ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate?
The canonical SMILES for ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate is CCOC(=O)/C(CN(C)/C=C\NC)=N\N(C)c1ccc(NCc2ccc(O)cc2O)cc1.
What is the InChIKey of ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate?
The InChIKey is FSOMGQHHYWPLIX-KOXAENSYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-5-32-23(31)21(16-27(3)13-12-24-2)26-28(4)19-9-7-18(8-10-19)25-15-17-6-11-20(29)14-22(17)30/h6-14,24-25,29-30H,5,15-16H2,1-4H3/b13-12-,26-21-.
What are the key properties of ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate?
ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate has a molecular weight of 441.53 g/mol, XLogP of 2.69, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[4-[(2,4-dihydroxyphenyl)methylamino]phenyl]-methylhydrazinylidene]-3-[methyl-[(Z)-2-(methylamino)ethenyl]amino]propanoate is sourced from PubChem (CID 143565779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).