4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C19H17N3O3 — CID 22466676

IUPAC4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(C)cc3O)c2cc1OC
InChIInChI=1S/C19H17N3O3/c1-11-4-5-14(16(23)6-11)22-19-12(9-20)10-21-15-8-18(25-3)17(24-2)7-13(15)19/h4-8,10,23H,1-3H3,(H,21,22)
InChIKeyVVWPJQJYFBFVJH-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.88
Rot. Bonds4

About 4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 22466676) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID22466676
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(C)cc3O)c2cc1OC
InChIInChI=1S/C19H17N3O3/c1-11-4-5-14(16(23)6-11)22-19-12(9-20)10-21-15-8-18(25-3)17(24-2)7-13(15)19/h4-8,10,23H,1-3H3,(H,21,22)
InChIKeyVVWPJQJYFBFVJH-UHFFFAOYSA-N
XLogP3.88
TPSA87.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 22466676) is 4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(C)cc3O)c2cc1OC.
What is the InChIKey of 4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is VVWPJQJYFBFVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-11-4-5-14(16(23)6-11)22-19-12(9-20)10-21-15-8-18(25-3)17(24-2)7-13(15)19/h4-8,10,23H,1-3H3,(H,21,22).
What are the key properties of 4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 335.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 22466676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).