N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide

C19H17N3O4 — CID 5347123

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(=O)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C19H17N3O4/c1-25-16-8-7-12(9-17(16)26-2)11-20-22-19(24)14-10-18(23)21-15-6-4-3-5-13(14)15/h3-11H,1-2H3,(H,21,23)(H,22,24)/b20-11+
InChIKeyDUJUJUHVQCDUKH-RGVLZGJSSA-N
MW351.36 g/mol
LogP2.31
Rot. Bonds5

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 5347123) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide
PubChem CID5347123
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(=O)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C19H17N3O4/c1-25-16-8-7-12(9-17(16)26-2)11-20-22-19(24)14-10-18(23)21-15-6-4-3-5-13(14)15/h3-11H,1-2H3,(H,21,23)(H,22,24)/b20-11+
InChIKeyDUJUJUHVQCDUKH-RGVLZGJSSA-N
XLogP2.31
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide (CID 5347123) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide is COc1ccc(/C=N/NC(=O)c2cc(=O)[nH]c3ccccc23)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is DUJUJUHVQCDUKH-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-25-16-8-7-12(9-17(16)26-2)11-20-22-19(24)14-10-18(23)21-15-6-4-3-5-13(14)15/h3-11H,1-2H3,(H,21,23)(H,22,24)/b20-11+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 5347123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).