1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

C18H24F3N3O3 — CID 11234584

IUPAC1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
SMILESCCCc1c(OCCCN(C)C(=O)N(C)C)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C18H24F3N3O3/c1-5-7-12-14(26-11-6-10-24(4)17(25)23(2)3)9-8-13-15(12)27-22-16(13)18(19,20)21/h8-9H,5-7,10-11H2,1-4H3
InChIKeyZNMWVMOIRXTHTM-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.18
Rot. Bonds7

About 1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (PubChem CID 11234584) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.

Molecular Properties

Compound Name1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
PubChem CID11234584
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
SMILESCCCc1c(OCCCN(C)C(=O)N(C)C)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C18H24F3N3O3/c1-5-7-12-14(26-11-6-10-24(4)17(25)23(2)3)9-8-13-15(12)27-22-16(13)18(19,20)21/h8-9H,5-7,10-11H2,1-4H3
InChIKeyZNMWVMOIRXTHTM-UHFFFAOYSA-N
XLogP4.18
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The IUPAC name of 1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (CID 11234584) is 1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.
What is the SMILES notation for 1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The canonical SMILES for 1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is CCCc1c(OCCCN(C)C(=O)N(C)C)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The InChIKey is ZNMWVMOIRXTHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-5-7-12-14(26-11-6-10-24(4)17(25)23(2)3)9-8-13-15(12)27-22-16(13)18(19,20)21/h8-9H,5-7,10-11H2,1-4H3.
What are the key properties of 1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea has a molecular weight of 387.40 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is sourced from PubChem (CID 11234584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).