4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde

C19H18N2O4 — CID 6504191

IUPAC4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde
SMILESCOc1ccc(OC)c(CNc2c(C=O)c(=O)[nH]c3ccccc23)c1
InChIInChI=1S/C19H18N2O4/c1-24-13-7-8-17(25-2)12(9-13)10-20-18-14-5-3-4-6-16(14)21-19(23)15(18)11-22/h3-9,11H,10H2,1-2H3,(H2,20,21,23)
InChIKeyOHXHXQDMLDJHJT-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.97
Rot. Bonds6

About 4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde

4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde (PubChem CID 6504191) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde
PubChem CID6504191
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde
SMILESCOc1ccc(OC)c(CNc2c(C=O)c(=O)[nH]c3ccccc23)c1
InChIInChI=1S/C19H18N2O4/c1-24-13-7-8-17(25-2)12(9-13)10-20-18-14-5-3-4-6-16(14)21-19(23)15(18)11-22/h3-9,11H,10H2,1-2H3,(H2,20,21,23)
InChIKeyOHXHXQDMLDJHJT-UHFFFAOYSA-N
XLogP2.97
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde (CID 6504191) is 4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde is COc1ccc(OC)c(CNc2c(C=O)c(=O)[nH]c3ccccc23)c1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
The InChIKey is OHXHXQDMLDJHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-24-13-7-8-17(25-2)12(9-13)10-20-18-14-5-3-4-6-16(14)21-19(23)15(18)11-22/h3-9,11H,10H2,1-2H3,(H2,20,21,23).
What are the key properties of 4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde?
4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde has a molecular weight of 338.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methylamino]-2-oxo-1H-quinoline-3-carbaldehyde is sourced from PubChem (CID 6504191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).