N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide

C19H15N5O4 — CID 136854426

IUPACN'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide
SMILESN#CC(/N=C/NOCc1ccccc1)=C(C#N)\N=C\c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H15N5O4/c20-8-15(22-10-14-6-17(25)19(27)18(26)7-14)16(9-21)23-12-24-28-11-13-4-2-1-3-5-13/h1-7,10,12,25-27H,11H2,(H,23,24)/b16-15+,22-10+
InChIKeyJDIRPVIDMBQLEN-DSWHQLSPSA-N
MW377.36 g/mol
LogP2.23
Rot. Bonds7

About N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide

N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide (PubChem CID 136854426) has the molecular formula C19H15N5O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide.

Molecular Properties

Compound NameN'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide
PubChem CID136854426
Molecular FormulaC19H15N5O4
Molecular Weight377.36 g/mol
Exact Mass377.11
IUPAC NameN'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide
SMILESN#CC(/N=C/NOCc1ccccc1)=C(C#N)\N=C\c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H15N5O4/c20-8-15(22-10-14-6-17(25)19(27)18(26)7-14)16(9-21)23-12-24-28-11-13-4-2-1-3-5-13/h1-7,10,12,25-27H,11H2,(H,23,24)/b16-15+,22-10+
InChIKeyJDIRPVIDMBQLEN-DSWHQLSPSA-N
XLogP2.23
TPSA154.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide?
The IUPAC name of N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide (CID 136854426) is N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide.
What is the SMILES notation for N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide?
The canonical SMILES for N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide is N#CC(/N=C/NOCc1ccccc1)=C(C#N)\N=C\c1cc(O)c(O)c(O)c1.
What is the InChIKey of N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide?
The InChIKey is JDIRPVIDMBQLEN-DSWHQLSPSA-N. The full InChI is InChI=1S/C19H15N5O4/c20-8-15(22-10-14-6-17(25)19(27)18(26)7-14)16(9-21)23-12-24-28-11-13-4-2-1-3-5-13/h1-7,10,12,25-27H,11H2,(H,23,24)/b16-15+,22-10+.
What are the key properties of N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide?
N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide has a molecular weight of 377.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1,2-dicyano-2-[(3,4,5-trihydroxyphenyl)methylideneamino]ethenyl]-N-phenylmethoxymethanimidamide is sourced from PubChem (CID 136854426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).