2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate

C33H42N8O5 — CID 67029326

About 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate

2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate (PubChem CID 67029326) has the molecular formula C33H42N8O5 and a molecular weight of 630.75 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate
• PubChem CID: 67029326
• Molecular Formula: C33H42N8O5
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.33
• IUPAC Name: 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate
• SMILES: CCN(CC)CCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
• InChI: InChI=1S/C33H42N8O5/c1-3-39(4-2)15-20-46-30(42)24-7-11-26(12-8-24)35-33(43)34-25-9-5-23(6-10-25)29-36-31(40-16-18-44-19-17-40)38-32(37-29)41-27-13-14-28(41)22-45-21-27/h5-12,27-28H,3-4,13-22H2,1-2H3,(H2,34,35,43)
• InChIKey: YGFMZEZYKKEAHH-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 134.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate?

The IUPAC name of 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate (CID 67029326) is 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate.

What is the SMILES notation for 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate?

The canonical SMILES for 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1.

What is the InChIKey of 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate?

The InChIKey is YGFMZEZYKKEAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O5/c1-3-39(4-2)15-20-46-30(42)24-7-11-26(12-8-24)35-33(43)34-25-9-5-23(6-10-25)29-36-31(40-16-18-44-19-17-40)38-32(37-29)41-27-13-14-28(41)22-45-21-27/h5-12,27-28H,3-4,13-22H2,1-2H3,(H2,34,35,43).

What are the key properties of 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate?

2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate has a molecular weight of 630.75 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 67029326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).