2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol

C19H20ClN5O2 — CID 136646915

IUPAC2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol
SMILESN/N=C/c1ccc(O)c(CNCCNc2ccnc3cc(Cl)ccc23)c1O
InChIInChI=1S/C19H20ClN5O2/c20-13-2-3-14-16(5-6-23-17(14)9-13)24-8-7-22-11-15-18(26)4-1-12(10-25-21)19(15)27/h1-6,9-10,22,26-27H,7-8,11,21H2,(H,23,24)/b25-10+
InChIKeyHSAUUZPHPROHDQ-KIBLKLHPSA-N
MW385.86 g/mol
LogP2.79
Rot. Bonds7

About 2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol

2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol (PubChem CID 136646915) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol
PubChem CID136646915
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol
SMILESN/N=C/c1ccc(O)c(CNCCNc2ccnc3cc(Cl)ccc23)c1O
InChIInChI=1S/C19H20ClN5O2/c20-13-2-3-14-16(5-6-23-17(14)9-13)24-8-7-22-11-15-18(26)4-1-12(10-25-21)19(15)27/h1-6,9-10,22,26-27H,7-8,11,21H2,(H,23,24)/b25-10+
InChIKeyHSAUUZPHPROHDQ-KIBLKLHPSA-N
XLogP2.79
TPSA115.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol?
The IUPAC name of 2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol (CID 136646915) is 2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol?
The canonical SMILES for 2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol is N/N=C/c1ccc(O)c(CNCCNc2ccnc3cc(Cl)ccc23)c1O.
What is the InChIKey of 2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol?
The InChIKey is HSAUUZPHPROHDQ-KIBLKLHPSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c20-13-2-3-14-16(5-6-23-17(14)9-13)24-8-7-22-11-15-18(26)4-1-12(10-25-21)19(15)27/h1-6,9-10,22,26-27H,7-8,11,21H2,(H,23,24)/b25-10+.
What are the key properties of 2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol?
2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol has a molecular weight of 385.86 g/mol, XLogP of 2.79, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol is sourced from PubChem (CID 136646915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).