[(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea

C12H23N3O2 — CID 5385350

IUPAC[(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea
SMILESCC(C)CC/C(=N/NC(N)=O)C1CCOCC1
InChIInChI=1S/C12H23N3O2/c1-9(2)3-4-11(14-15-12(13)16)10-5-7-17-8-6-10/h9-10H,3-8H2,1-2H3,(H3,13,15,16)/b14-11-
InChIKeyDGNLSQZAQZZJCJ-KAMYIIQDSA-N
MW241.33 g/mol
LogP1.87
Rot. Bonds5

About [(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea

[(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea (PubChem CID 5385350) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is [(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea.

Molecular Properties

Compound Name[(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea
PubChem CID5385350
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name[(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea
SMILESCC(C)CC/C(=N/NC(N)=O)C1CCOCC1
InChIInChI=1S/C12H23N3O2/c1-9(2)3-4-11(14-15-12(13)16)10-5-7-17-8-6-10/h9-10H,3-8H2,1-2H3,(H3,13,15,16)/b14-11-
InChIKeyDGNLSQZAQZZJCJ-KAMYIIQDSA-N
XLogP1.87
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.87
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 [(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea?
The IUPAC name of [(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea (CID 5385350) is [(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea.
What is the SMILES notation for [(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea?
The canonical SMILES for [(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea is CC(C)CC/C(=N/NC(N)=O)C1CCOCC1.
What is the InChIKey of [(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea?
The InChIKey is DGNLSQZAQZZJCJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-9(2)3-4-11(14-15-12(13)16)10-5-7-17-8-6-10/h9-10H,3-8H2,1-2H3,(H3,13,15,16)/b14-11-.
What are the key properties of [(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea?
[(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea has a molecular weight of 241.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[4-methyl-1-(oxan-4-yl)pentylidene]amino]urea is sourced from PubChem (CID 5385350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).