N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane

C31H44N4O — CID 142291113

About N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane

N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane (PubChem CID 142291113) has the molecular formula C31H44N4O and a molecular weight of 488.72 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane
• PubChem CID: 142291113
• Molecular Formula: C31H44N4O
• Molecular Weight: 488.72 g/mol
• Exact Mass: 488.35
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane
• SMILES: CC.CCC.CCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2cc(NC)nc3ccccc23)c1
• InChI: InChI=1S/C26H30N4O.C3H8.C2H6/c1-5-30(6-2)16-15-28-26(31)22-12-11-19(3)20(17-22)13-14-21-18-25(27-4)29-24-10-8-7-9-23(21)24;1-3-2;1-2/h7-12,17-18H,5-6,15-16H2,1-4H3,(H,27,29)(H,28,31);3H2,1-2H3;1-2H3
• InChIKey: GZEMKYKEIOOYBO-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.72
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane (CID 142291113) is N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane is CC.CCC.CCN(CC)CCNC(=O)c1ccc(C)c(C#Cc2cc(NC)nc3ccccc23)c1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane?

The InChIKey is GZEMKYKEIOOYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O.C3H8.C2H6/c1-5-30(6-2)16-15-28-26(31)22-12-11-19(3)20(17-22)13-14-21-18-25(27-4)29-24-10-8-7-9-23(21)24;1-3-2;1-2/h7-12,17-18H,5-6,15-16H2,1-4H3,(H,27,29)(H,28,31);3H2,1-2H3;1-2H3.

What are the key properties of N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane?

N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane has a molecular weight of 488.72 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-methyl-3-[2-[2-(methylamino)quinolin-4-yl]ethynyl]benzamide;ethane;propane is sourced from PubChem (CID 142291113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).