1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea

C11H17FN4O3 — CID 155236373

IUPAC1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea
SMILESCCOc1c(F)ccc(N(N)C(=O)N(C)N)c1CO
InChIInChI=1S/C11H17FN4O3/c1-3-19-10-7(6-17)9(5-4-8(10)12)16(14)11(18)15(2)13/h4-5,17H,3,6,13-14H2,1-2H3
InChIKeyUYTHUOURLVKRIR-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.32
Rot. Bonds4

About 1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea

1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea (PubChem CID 155236373) has the molecular formula C11H17FN4O3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea
PubChem CID155236373
Molecular FormulaC11H17FN4O3
Molecular Weight272.28 g/mol
Exact Mass272.13
IUPAC Name1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea
SMILESCCOc1c(F)ccc(N(N)C(=O)N(C)N)c1CO
InChIInChI=1S/C11H17FN4O3/c1-3-19-10-7(6-17)9(5-4-8(10)12)16(14)11(18)15(2)13/h4-5,17H,3,6,13-14H2,1-2H3
InChIKeyUYTHUOURLVKRIR-UHFFFAOYSA-N
XLogP0.32
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.32
H-Bond Donors ≤ 53
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 1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea (CID 155236373) is 1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea is CCOc1c(F)ccc(N(N)C(=O)N(C)N)c1CO.
What is the InChIKey of 1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea?
The InChIKey is UYTHUOURLVKRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O3/c1-3-19-10-7(6-17)9(5-4-8(10)12)16(14)11(18)15(2)13/h4-5,17H,3,6,13-14H2,1-2H3.
What are the key properties of 1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea?
1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea has a molecular weight of 272.28 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea is sourced from PubChem (CID 155236373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).