1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea

C17H33F3N6O2 — CID 140900502

About 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea

1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 140900502) has the molecular formula C17H33F3N6O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
• PubChem CID: 140900502
• Molecular Formula: C17H33F3N6O2
• Molecular Weight: 410.49 g/mol
• Exact Mass: 410.26
• IUPAC Name: 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
• SMILES: CC1CC(NCCCCN)NC(NC(=O)NC2CCCC(OC(F)(F)F)C2)N1
• InChI: InChI=1S/C17H33F3N6O2/c1-11-9-14(22-8-3-2-7-21)25-15(23-11)26-16(27)24-12-5-4-6-13(10-12)28-17(18,19)20/h11-15,22-23,25H,2-10,21H2,1H3,(H2,24,26,27)
• InChIKey: GYZUZEHOWBVDPT-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 112.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.49
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea?

The IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea (CID 140900502) is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea.

What is the SMILES notation for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea?

The canonical SMILES for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea is CC1CC(NCCCCN)NC(NC(=O)NC2CCCC(OC(F)(F)F)C2)N1.

What is the InChIKey of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea?

The InChIKey is GYZUZEHOWBVDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N6O2/c1-11-9-14(22-8-3-2-7-21)25-15(23-11)26-16(27)24-12-5-4-6-13(10-12)28-17(18,19)20/h11-15,22-23,25H,2-10,21H2,1H3,(H2,24,26,27).

What are the key properties of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea?

1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 410.49 g/mol, XLogP of 1.04, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 140900502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).