1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

C32H68N8O4 — CID 156847318

About 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (PubChem CID 156847318) has the molecular formula C32H68N8O4 and a molecular weight of 628.95 g/mol. Its IUPAC name is 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
• PubChem CID: 156847318
• Molecular Formula: C32H68N8O4
• Molecular Weight: 628.95 g/mol
• Exact Mass: 628.54
• IUPAC Name: 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
• SMILES: CN(C)CCOCCN(C)CCCNC(=O)NCC1(C)CC(NC(=O)NCCCN(C)CCOCCN(C)C)CC(C)(C)C1
• InChI: InChI=1S/C32H68N8O4/c1-31(2)24-28(36-30(42)34-13-11-15-40(9)19-23-44-21-17-38(6)7)25-32(3,26-31)27-35-29(41)33-12-10-14-39(8)18-22-43-20-16-37(4)5/h28H,10-27H2,1-9H3,(H2,33,35,41)(H2,34,36,42)
• InChIKey: JEECIACGOZCNSR-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.95
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?

The IUPAC name of 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (CID 156847318) is 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.

What is the SMILES notation for 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?

The canonical SMILES for 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is CN(C)CCOCCN(C)CCCNC(=O)NCC1(C)CC(NC(=O)NCCCN(C)CCOCCN(C)C)CC(C)(C)C1.

What is the InChIKey of 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?

The InChIKey is JEECIACGOZCNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N8O4/c1-31(2)24-28(36-30(42)34-13-11-15-40(9)19-23-44-21-17-38(6)7)25-32(3,26-31)27-35-29(41)33-12-10-14-39(8)18-22-43-20-16-37(4)5/h28H,10-27H2,1-9H3,(H2,33,35,41)(H2,34,36,42).

What are the key properties of 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?

1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea has a molecular weight of 628.95 g/mol, XLogP of 1.97, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is sourced from PubChem (CID 156847318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).