5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol

C18H16ClN3O2 — CID 162647148

IUPAC5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol
SMILESOc1cc(O)cc(/C=N/CCNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C18H16ClN3O2/c19-13-1-2-16-17(3-4-21-18(16)9-13)22-6-5-20-11-12-7-14(23)10-15(24)8-12/h1-4,7-11,23-24H,5-6H2,(H,21,22)/b20-11+
InChIKeyFSSGZPUTQZPVST-RGVLZGJSSA-N
MW341.80 g/mol
LogP3.83
Rot. Bonds5

About 5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol

5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol (PubChem CID 162647148) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol
PubChem CID162647148
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol
SMILESOc1cc(O)cc(/C=N/CCNc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C18H16ClN3O2/c19-13-1-2-16-17(3-4-21-18(16)9-13)22-6-5-20-11-12-7-14(23)10-15(24)8-12/h1-4,7-11,23-24H,5-6H2,(H,21,22)/b20-11+
InChIKeyFSSGZPUTQZPVST-RGVLZGJSSA-N
XLogP3.83
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol?
The IUPAC name of 5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol (CID 162647148) is 5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol?
The canonical SMILES for 5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol is Oc1cc(O)cc(/C=N/CCNc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of 5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol?
The InChIKey is FSSGZPUTQZPVST-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-13-1-2-16-17(3-4-21-18(16)9-13)22-6-5-20-11-12-7-14(23)10-15(24)8-12/h1-4,7-11,23-24H,5-6H2,(H,21,22)/b20-11+.
What are the key properties of 5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol?
5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol has a molecular weight of 341.80 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol is sourced from PubChem (CID 162647148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).