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

C18H16ClN3O2 — CID 162672643

IUPAC4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)c(O)c1
InChIInChI=1S/C18H16ClN3O2/c19-13-2-4-15-16(5-6-21-17(15)9-13)22-8-7-20-11-12-1-3-14(23)10-18(12)24/h1-6,9-11,23-24H,7-8H2,(H,21,22)/b20-11+
InChIKeyGJXAYIKKNPQIKS-RGVLZGJSSA-N
MW341.80 g/mol
LogP3.83
Rot. Bonds5

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

4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol (PubChem CID 162672643) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol
PubChem CID162672643
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)c(O)c1
InChIInChI=1S/C18H16ClN3O2/c19-13-2-4-15-16(5-6-21-17(15)9-13)22-8-7-20-11-12-1-3-14(23)10-18(12)24/h1-6,9-11,23-24H,7-8H2,(H,21,22)/b20-11+
InChIKeyGJXAYIKKNPQIKS-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 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol (CID 162672643) is 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)c(O)c1.
What is the InChIKey of 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol?
The InChIKey is GJXAYIKKNPQIKS-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-13-2-4-15-16(5-6-21-17(15)9-13)22-8-7-20-11-12-1-3-14(23)10-18(12)24/h1-6,9-11,23-24H,7-8H2,(H,21,22)/b20-11+.
What are the key properties of 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol?
4-[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 4-[2-[(7-chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol is sourced from PubChem (CID 162672643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).