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

C25H22N4O2 — CID 25237209

IUPAC2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide
SMILESCCCOc1cccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)c1
InChIInChI=1S/C25H22N4O2/c1-2-13-31-20-9-5-8-19(14-20)24-15-22(21-10-3-4-11-23(21)28-24)25(30)29-27-17-18-7-6-12-26-16-18/h3-12,14-17H,2,13H2,1H3,(H,29,30)/b27-17+
InChIKeyMXESDORAHUAYJP-WPWMEQJKSA-N
MW410.48 g/mol
LogP4.85
Rot. Bonds7

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

2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide (PubChem CID 25237209) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide
PubChem CID25237209
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide
SMILESCCCOc1cccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)c1
InChIInChI=1S/C25H22N4O2/c1-2-13-31-20-9-5-8-19(14-20)24-15-22(21-10-3-4-11-23(21)28-24)25(30)29-27-17-18-7-6-12-26-16-18/h3-12,14-17H,2,13H2,1H3,(H,29,30)/b27-17+
InChIKeyMXESDORAHUAYJP-WPWMEQJKSA-N
XLogP4.85
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.85
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-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide (CID 25237209) is 2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide is CCCOc1cccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3ccccc3n2)c1.
What is the InChIKey of 2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide?
The InChIKey is MXESDORAHUAYJP-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-2-13-31-20-9-5-8-19(14-20)24-15-22(21-10-3-4-11-23(21)28-24)25(30)29-27-17-18-7-6-12-26-16-18/h3-12,14-17H,2,13H2,1H3,(H,29,30)/b27-17+.
What are the key properties of 2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide?
2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 25237209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).