1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine

C39H56F6N6O6 — CID 157118576

About 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine

1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine (PubChem CID 157118576) has the molecular formula C39H56F6N6O6 and a molecular weight of 818.90 g/mol. Its IUPAC name is 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine.

Molecular Properties

• Compound Name: 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine
• PubChem CID: 157118576
• Molecular Formula: C39H56F6N6O6
• Molecular Weight: 818.90 g/mol
• Exact Mass: 818.42
• IUPAC Name: 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine
• SMILES: C.CCCN=C=O.CCCNC(=O)N(C)CCCOc1ccc2c(C(F)(F)F)noc2c1CCC.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C19H26F3N3O3.C15H19F3N2O2.C4H7NO.CH4/c1-4-7-13-15(27-12-6-11-25(3)18(26)23-10-5-2)9-8-14-16(13)28-24-17(14)19(20,21)22;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;1-2-3-5-4-6;/h8-9H,4-7,10-12H2,1-3H3,(H,23,26);6-7,19H,3-5,8-9H2,1-2H3;2-3H2,1H3;1H4
• InChIKey: AHRNVARJKCNXHL-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 144.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.90
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine?

The IUPAC name of 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine (CID 157118576) is 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine.

What is the SMILES notation for 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine?

The canonical SMILES for 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine is C.CCCN=C=O.CCCNC(=O)N(C)CCCOc1ccc2c(C(F)(F)F)noc2c1CCC.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine?

The InChIKey is AHRNVARJKCNXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3.C15H19F3N2O2.C4H7NO.CH4/c1-4-7-13-15(27-12-6-11-25(3)18(26)23-10-5-2)9-8-14-16(13)28-24-17(14)19(20,21)22;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;1-2-3-5-4-6;/h8-9H,4-7,10-12H2,1-3H3,(H,23,26);6-7,19H,3-5,8-9H2,1-2H3;2-3H2,1H3;1H4.

What are the key properties of 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine?

1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine has a molecular weight of 818.90 g/mol, XLogP of 9.78, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-isocyanatopropane;methane;1-methyl-3-propyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine is sourced from PubChem (CID 157118576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).