7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione

C19H18N2O3 — CID 57329288

IUPAC7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione
SMILESCc1cc(CCNC2=CC(=O)c3cccnc3C2=O)cc(C)c1O
InChIInChI=1S/C19H18N2O3/c1-11-8-13(9-12(2)18(11)23)5-7-20-15-10-16(22)14-4-3-6-21-17(14)19(15)24/h3-4,6,8-10,20,23H,5,7H2,1-2H3
InChIKeyYJIMGTNBQRVAOF-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.50
Rot. Bonds4

About 7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione

7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione (PubChem CID 57329288) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione
PubChem CID57329288
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione
SMILESCc1cc(CCNC2=CC(=O)c3cccnc3C2=O)cc(C)c1O
InChIInChI=1S/C19H18N2O3/c1-11-8-13(9-12(2)18(11)23)5-7-20-15-10-16(22)14-4-3-6-21-17(14)19(15)24/h3-4,6,8-10,20,23H,5,7H2,1-2H3
InChIKeyYJIMGTNBQRVAOF-UHFFFAOYSA-N
XLogP2.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione?
The IUPAC name of 7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione (CID 57329288) is 7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione.
What is the SMILES notation for 7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione?
The canonical SMILES for 7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione is Cc1cc(CCNC2=CC(=O)c3cccnc3C2=O)cc(C)c1O.
What is the InChIKey of 7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione?
The InChIKey is YJIMGTNBQRVAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-11-8-13(9-12(2)18(11)23)5-7-20-15-10-16(22)14-4-3-6-21-17(14)19(15)24/h3-4,6,8-10,20,23H,5,7H2,1-2H3.
What are the key properties of 7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione?
7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione has a molecular weight of 322.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-hydroxy-3,5-dimethylphenyl)ethylamino]quinoline-5,8-dione is sourced from PubChem (CID 57329288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).