[1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea

C14H17N3O3 — CID 3125301

IUPAC[1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea
SMILESCC(=NNC(N)=O)C1CC(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C14H17N3O3/c1-9(16-17-14(15)19)12-8-11(13(18)20-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H3,15,17,19)
InChIKeyHAFDDQYLSPSKDI-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.21
Rot. Bonds4

About [1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea

[1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea (PubChem CID 3125301) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is [1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea.

Molecular Properties

Compound Name[1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea
PubChem CID3125301
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name[1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea
SMILESCC(=NNC(N)=O)C1CC(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C14H17N3O3/c1-9(16-17-14(15)19)12-8-11(13(18)20-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H3,15,17,19)
InChIKeyHAFDDQYLSPSKDI-UHFFFAOYSA-N
XLogP1.21
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea?
The IUPAC name of [1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea (CID 3125301) is [1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea.
What is the SMILES notation for [1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea?
The canonical SMILES for [1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea is CC(=NNC(N)=O)C1CC(Cc2ccccc2)C(=O)O1.
What is the InChIKey of [1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea?
The InChIKey is HAFDDQYLSPSKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(16-17-14(15)19)12-8-11(13(18)20-12)7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H3,15,17,19).
What are the key properties of [1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea?
[1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea has a molecular weight of 275.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzyl-5-oxooxolan-2-yl)ethylideneamino]urea is sourced from PubChem (CID 3125301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).