3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea

C18H20F3N3O4 — CID 59334362

IUPAC3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)NCCOc1ccc(F)c(F)c1COc1ccc(F)c(N)c1
InChIInChI=1S/C18H20F3N3O4/c1-24(26-2)18(25)23-7-8-27-16-6-5-14(20)17(21)12(16)10-28-11-3-4-13(19)15(22)9-11/h3-6,9H,7-8,10,22H2,1-2H3,(H,23,25)
InChIKeyYGTATFMWRPQOSC-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.85
Rot. Bonds8

About 3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea

3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea (PubChem CID 59334362) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea
PubChem CID59334362
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)NCCOc1ccc(F)c(F)c1COc1ccc(F)c(N)c1
InChIInChI=1S/C18H20F3N3O4/c1-24(26-2)18(25)23-7-8-27-16-6-5-14(20)17(21)12(16)10-28-11-3-4-13(19)15(22)9-11/h3-6,9H,7-8,10,22H2,1-2H3,(H,23,25)
InChIKeyYGTATFMWRPQOSC-UHFFFAOYSA-N
XLogP2.85
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea (CID 59334362) is 3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea is CON(C)C(=O)NCCOc1ccc(F)c(F)c1COc1ccc(F)c(N)c1.
What is the InChIKey of 3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea?
The InChIKey is YGTATFMWRPQOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-24(26-2)18(25)23-7-8-27-16-6-5-14(20)17(21)12(16)10-28-11-3-4-13(19)15(22)9-11/h3-6,9H,7-8,10,22H2,1-2H3,(H,23,25).
What are the key properties of 3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea?
3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea has a molecular weight of 399.37 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenoxy]ethyl]-1-methoxy-1-methylurea is sourced from PubChem (CID 59334362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).