3,3-diethoxybutylurea

C9H20N2O3 — CID 162787561

IUPAC3,3-diethoxybutylurea
SMILESCCOC(C)(CCNC(N)=O)OCC
InChIInChI=1S/C9H20N2O3/c1-4-13-9(3,14-5-2)6-7-11-8(10)12/h4-7H2,1-3H3,(H3,10,11,12)
InChIKeyIQTYZEVWXZZBLN-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.83
Rot. Bonds7

About 3,3-diethoxybutylurea

3,3-diethoxybutylurea (PubChem CID 162787561) has the molecular formula C9H20N2O3 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3,3-diethoxybutylurea.

Molecular Properties

Compound Name3,3-diethoxybutylurea
PubChem CID162787561
Molecular FormulaC9H20N2O3
Molecular Weight204.27 g/mol
Exact Mass204.15
IUPAC Name3,3-diethoxybutylurea
SMILESCCOC(C)(CCNC(N)=O)OCC
InChIInChI=1S/C9H20N2O3/c1-4-13-9(3,14-5-2)6-7-11-8(10)12/h4-7H2,1-3H3,(H3,10,11,12)
InChIKeyIQTYZEVWXZZBLN-UHFFFAOYSA-N
XLogP0.83
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxybutylurea?
The IUPAC name of 3,3-diethoxybutylurea (CID 162787561) is 3,3-diethoxybutylurea.
What is the SMILES notation for 3,3-diethoxybutylurea?
The canonical SMILES for 3,3-diethoxybutylurea is CCOC(C)(CCNC(N)=O)OCC.
What is the InChIKey of 3,3-diethoxybutylurea?
The InChIKey is IQTYZEVWXZZBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3/c1-4-13-9(3,14-5-2)6-7-11-8(10)12/h4-7H2,1-3H3,(H3,10,11,12).
What are the key properties of 3,3-diethoxybutylurea?
3,3-diethoxybutylurea has a molecular weight of 204.27 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxybutylurea is sourced from PubChem (CID 162787561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).