ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate

C28H33N5O2 — CID 143565700

IUPACethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate
SMILESC=C(/C(=N/N(C)c1ccc(NCc2ccccc2)cc1)C(=O)OCC)N(C)c1ccccc1NC
InChIInChI=1S/C28H33N5O2/c1-6-35-28(34)27(21(2)32(4)26-15-11-10-14-25(26)29-3)31-33(5)24-18-16-23(17-19-24)30-20-22-12-8-7-9-13-22/h7-19,29-30H,2,6,20H2,1,3-5H3/b31-27-
InChIKeyFCZIPEGYEGFBPM-QVTSOHHYSA-N
MW471.61 g/mol
LogP5.35
Rot. Bonds11

About ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate

ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate (PubChem CID 143565700) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate
PubChem CID143565700
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Nameethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate
SMILESC=C(/C(=N/N(C)c1ccc(NCc2ccccc2)cc1)C(=O)OCC)N(C)c1ccccc1NC
InChIInChI=1S/C28H33N5O2/c1-6-35-28(34)27(21(2)32(4)26-15-11-10-14-25(26)29-3)31-33(5)24-18-16-23(17-19-24)30-20-22-12-8-7-9-13-22/h7-19,29-30H,2,6,20H2,1,3-5H3/b31-27-
InChIKeyFCZIPEGYEGFBPM-QVTSOHHYSA-N
XLogP5.35
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate?
The IUPAC name of ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate (CID 143565700) is ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate.
What is the SMILES notation for ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate?
The canonical SMILES for ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate is C=C(/C(=N/N(C)c1ccc(NCc2ccccc2)cc1)C(=O)OCC)N(C)c1ccccc1NC.
What is the InChIKey of ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate?
The InChIKey is FCZIPEGYEGFBPM-QVTSOHHYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-6-35-28(34)27(21(2)32(4)26-15-11-10-14-25(26)29-3)31-33(5)24-18-16-23(17-19-24)30-20-22-12-8-7-9-13-22/h7-19,29-30H,2,6,20H2,1,3-5H3/b31-27-.
What are the key properties of ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate?
ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate has a molecular weight of 471.61 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[4-(benzylamino)phenyl]-methylhydrazinylidene]-3-[N-methyl-2-(methylamino)anilino]but-3-enoate is sourced from PubChem (CID 143565700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).