N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride

C30H40ClN9O4 — CID 45379226

About N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride (PubChem CID 45379226) has the molecular formula C30H40ClN9O4 and a molecular weight of 626.16 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride
• PubChem CID: 45379226
• Molecular Formula: C30H40ClN9O4
• Molecular Weight: 626.16 g/mol
• Exact Mass: 625.29
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride
• SMILES: CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1.Cl
• InChI: InChI=1S/C30H39N9O4.ClH/c1-36(2)12-13-37(3)27(40)23-6-10-25(11-7-23)32-30(41)31-24-8-4-22(5-9-24)26-33-28(38-14-18-42-19-15-38)35-29(34-26)39-16-20-43-21-17-39;/h4-11H,12-21H2,1-3H3,(H2,31,32,41);1H
• InChIKey: AMUDGJNCWOTGGZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 128.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.16
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride (CID 45379226) is N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride is CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride?

The InChIKey is AMUDGJNCWOTGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O4.ClH/c1-36(2)12-13-37(3)27(40)23-6-10-25(11-7-23)32-30(41)31-24-8-4-22(5-9-24)26-33-28(38-14-18-42-19-15-38)35-29(34-26)39-16-20-43-21-17-39;/h4-11H,12-21H2,1-3H3,(H2,31,32,41);1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride has a molecular weight of 626.16 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 45379226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).