4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide

C29H38N8O3 — CID 66585863

About 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide

4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 66585863) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 66585863
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CCCCc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C29H38N8O3/c1-4-5-6-25-33-26(35-28(34-25)37-17-19-40-20-18-37)21-7-11-23(12-8-21)31-29(39)32-24-13-9-22(10-14-24)27(38)30-15-16-36(2)3/h7-14H,4-6,15-20H2,1-3H3,(H,30,38)(H2,31,32,39)
• InChIKey: UYUMFUPOWDLAOT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide (CID 66585863) is 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide is CCCCc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1.

What is the InChIKey of 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is UYUMFUPOWDLAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-4-5-6-25-33-26(35-28(34-25)37-17-19-40-20-18-37)21-7-11-23(12-8-21)31-29(39)32-24-13-9-22(10-14-24)27(38)30-15-16-36(2)3/h7-14H,4-6,15-20H2,1-3H3,(H,30,38)(H2,31,32,39).

What are the key properties of 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide?

4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 546.68 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 66585863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).