4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol

C20H27N5O2 — CID 143565695

IUPAC4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol
SMILESCN/C=C\N(C)C/C=N/N(C)c1ccc(NCc2ccc(O)cc2O)cc1
InChIInChI=1S/C20H27N5O2/c1-21-10-12-24(2)13-11-23-25(3)18-7-5-17(6-8-18)22-15-16-4-9-19(26)14-20(16)27/h4-12,14,21-22,26-27H,13,15H2,1-3H3/b12-10-,23-11+
InChIKeyJZNLYPHNYQEYSH-CPDDPPPHSA-N
MW369.47 g/mol
LogP2.75
Rot. Bonds9

About 4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol

4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol (PubChem CID 143565695) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol
PubChem CID143565695
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol
SMILESCN/C=C\N(C)C/C=N/N(C)c1ccc(NCc2ccc(O)cc2O)cc1
InChIInChI=1S/C20H27N5O2/c1-21-10-12-24(2)13-11-23-25(3)18-7-5-17(6-8-18)22-15-16-4-9-19(26)14-20(16)27/h4-12,14,21-22,26-27H,13,15H2,1-3H3/b12-10-,23-11+
InChIKeyJZNLYPHNYQEYSH-CPDDPPPHSA-N
XLogP2.75
TPSA83.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol (CID 143565695) is 4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol is CN/C=C\N(C)C/C=N/N(C)c1ccc(NCc2ccc(O)cc2O)cc1.
What is the InChIKey of 4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol?
The InChIKey is JZNLYPHNYQEYSH-CPDDPPPHSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-21-10-12-24(2)13-11-23-25(3)18-7-5-17(6-8-18)22-15-16-4-9-19(26)14-20(16)27/h4-12,14,21-22,26-27H,13,15H2,1-3H3/b12-10-,23-11+.
What are the key properties of 4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol?
4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol has a molecular weight of 369.47 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]methyl]benzene-1,3-diol is sourced from PubChem (CID 143565695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).