1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea

C13H18FN3O4 — CID 144641252

IUPAC1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea
SMILESCNC(=O)N(N)c1ccc(F)cc1OCC1COCCO1
InChIInChI=1S/C13H18FN3O4/c1-16-13(18)17(15)11-3-2-9(14)6-12(11)21-8-10-7-19-4-5-20-10/h2-3,6,10H,4-5,7-8,15H2,1H3,(H,16,18)
InChIKeyHHSBBOTUTCOERG-UHFFFAOYSA-N
MW299.30 g/mol
LogP0.64
Rot. Bonds4

About 1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea

1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea (PubChem CID 144641252) has the molecular formula C13H18FN3O4 and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea.

Molecular Properties

Compound Name1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea
PubChem CID144641252
Molecular FormulaC13H18FN3O4
Molecular Weight299.30 g/mol
Exact Mass299.13
IUPAC Name1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea
SMILESCNC(=O)N(N)c1ccc(F)cc1OCC1COCCO1
InChIInChI=1S/C13H18FN3O4/c1-16-13(18)17(15)11-3-2-9(14)6-12(11)21-8-10-7-19-4-5-20-10/h2-3,6,10H,4-5,7-8,15H2,1H3,(H,16,18)
InChIKeyHHSBBOTUTCOERG-UHFFFAOYSA-N
XLogP0.64
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea?
The IUPAC name of 1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea (CID 144641252) is 1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea.
What is the SMILES notation for 1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea?
The canonical SMILES for 1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea is CNC(=O)N(N)c1ccc(F)cc1OCC1COCCO1.
What is the InChIKey of 1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea?
The InChIKey is HHSBBOTUTCOERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4/c1-16-13(18)17(15)11-3-2-9(14)6-12(11)21-8-10-7-19-4-5-20-10/h2-3,6,10H,4-5,7-8,15H2,1H3,(H,16,18).
What are the key properties of 1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea?
1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea has a molecular weight of 299.30 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea is sourced from PubChem (CID 144641252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).