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

C29H38N8O4 — CID 44514208

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

N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide (PubChem CID 44514208) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
• PubChem CID: 44514208
• Molecular Formula: C29H38N8O4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.30
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide
• SMILES: CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C29H38N8O4/c1-20(2)41-29-33-25(32-27(34-29)37-16-18-40-19-17-37)21-6-10-23(11-7-21)30-28(39)31-24-12-8-22(9-13-24)26(38)36(5)15-14-35(3)4/h6-13,20H,14-19H2,1-5H3,(H2,30,31,39)
• InChIKey: MSLMLOUWBRFGOO-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide (CID 44514208) is N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide is CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1.

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

The InChIKey is MSLMLOUWBRFGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-20(2)41-29-33-25(32-27(34-29)37-16-18-40-19-17-37)21-6-10-23(11-7-21)30-28(39)31-24-12-8-22(9-13-24)26(38)36(5)15-14-35(3)4/h6-13,20H,14-19H2,1-5H3,(H2,30,31,39).

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

N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 562.68 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 44514208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).