[[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea

C13H19N3O2 — CID 168532054

IUPAC[[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea
SMILESCCC(C)OCc1ccccc1C=NNC(N)=O
InChIInChI=1S/C13H19N3O2/c1-3-10(2)18-9-12-7-5-4-6-11(12)8-15-16-13(14)17/h4-8,10H,3,9H2,1-2H3,(H3,14,16,17)
InChIKeyZAJLSYGAAMJEAB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.00
Rot. Bonds6

About [[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea

[[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea (PubChem CID 168532054) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is [[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea
PubChem CID168532054
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name[[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea
SMILESCCC(C)OCc1ccccc1C=NNC(N)=O
InChIInChI=1S/C13H19N3O2/c1-3-10(2)18-9-12-7-5-4-6-11(12)8-15-16-13(14)17/h4-8,10H,3,9H2,1-2H3,(H3,14,16,17)
InChIKeyZAJLSYGAAMJEAB-UHFFFAOYSA-N
XLogP2.00
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea?
The IUPAC name of [[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea (CID 168532054) is [[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for [[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea?
The canonical SMILES for [[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea is CCC(C)OCc1ccccc1C=NNC(N)=O.
What is the InChIKey of [[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea?
The InChIKey is ZAJLSYGAAMJEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-10(2)18-9-12-7-5-4-6-11(12)8-15-16-13(14)17/h4-8,10H,3,9H2,1-2H3,(H3,14,16,17).
What are the key properties of [[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea?
[[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea has a molecular weight of 249.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 168532054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).