4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate

C20H22ClN3O — CID 3647519

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IUPAC4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate
SMILESCC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-]
InChIInChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyOVCDSSHSILBFBN-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.13
Rot. Bonds6

About 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate

4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate (PubChem CID 3647519) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate
PubChem CID3647519
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate
SMILESCC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-]
InChIInChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyOVCDSSHSILBFBN-UHFFFAOYSA-N
XLogP3.13
TPSA52.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate (CID 3647519) is 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate is CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-].
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate?
The InChIKey is OVCDSSHSILBFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23).
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate?
4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate has a molecular weight of 355.87 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylazaniumyl)methyl]phenolate is sourced from PubChem (CID 3647519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).