2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide

C26H24N4O2 — CID 6873425

IUPAC2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide
SMILESCC(C)COc1cccc(-c2cc(C(=O)N/N=C/c3ccncc3)c3ccccc3n2)c1
InChIInChI=1S/C26H24N4O2/c1-18(2)17-32-21-7-5-6-20(14-21)25-15-23(22-8-3-4-9-24(22)29-25)26(31)30-28-16-19-10-12-27-13-11-19/h3-16,18H,17H2,1-2H3,(H,30,31)/b28-16+
InChIKeyHRZXZKCIYDWXSQ-LQKURTRISA-N
MW424.50 g/mol
LogP5.10
Rot. Bonds7

About 2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide

2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide (PubChem CID 6873425) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide
PubChem CID6873425
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide
SMILESCC(C)COc1cccc(-c2cc(C(=O)N/N=C/c3ccncc3)c3ccccc3n2)c1
InChIInChI=1S/C26H24N4O2/c1-18(2)17-32-21-7-5-6-20(14-21)25-15-23(22-8-3-4-9-24(22)29-25)26(31)30-28-16-19-10-12-27-13-11-19/h3-16,18H,17H2,1-2H3,(H,30,31)/b28-16+
InChIKeyHRZXZKCIYDWXSQ-LQKURTRISA-N
XLogP5.10
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
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 2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide (CID 6873425) is 2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide is CC(C)COc1cccc(-c2cc(C(=O)N/N=C/c3ccncc3)c3ccccc3n2)c1.
What is the InChIKey of 2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide?
The InChIKey is HRZXZKCIYDWXSQ-LQKURTRISA-N. The full InChI is InChI=1S/C26H24N4O2/c1-18(2)17-32-21-7-5-6-20(14-21)25-15-23(22-8-3-4-9-24(22)29-25)26(31)30-28-16-19-10-12-27-13-11-19/h3-16,18H,17H2,1-2H3,(H,30,31)/b28-16+.
What are the key properties of 2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide?
2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropoxy)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 6873425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).