1-(diethoxymethyl)-1-ethynylurea

C8H14N2O3 — CID 175486448

IUPAC1-(diethoxymethyl)-1-ethynylurea
SMILESC#CN(C(N)=O)C(OCC)OCC
InChIInChI=1S/C8H14N2O3/c1-4-10(7(9)11)8(12-5-2)13-6-3/h1,8H,5-6H2,2-3H3,(H2,9,11)
InChIKeyCMOTZJVVDIDOAF-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.31
Rot. Bonds5

About 1-(diethoxymethyl)-1-ethynylurea

1-(diethoxymethyl)-1-ethynylurea (PubChem CID 175486448) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(diethoxymethyl)-1-ethynylurea.

Molecular Properties

Compound Name1-(diethoxymethyl)-1-ethynylurea
PubChem CID175486448
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name1-(diethoxymethyl)-1-ethynylurea
SMILESC#CN(C(N)=O)C(OCC)OCC
InChIInChI=1S/C8H14N2O3/c1-4-10(7(9)11)8(12-5-2)13-6-3/h1,8H,5-6H2,2-3H3,(H2,9,11)
InChIKeyCMOTZJVVDIDOAF-UHFFFAOYSA-N
XLogP0.31
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxymethyl)-1-ethynylurea?
The IUPAC name of 1-(diethoxymethyl)-1-ethynylurea (CID 175486448) is 1-(diethoxymethyl)-1-ethynylurea.
What is the SMILES notation for 1-(diethoxymethyl)-1-ethynylurea?
The canonical SMILES for 1-(diethoxymethyl)-1-ethynylurea is C#CN(C(N)=O)C(OCC)OCC.
What is the InChIKey of 1-(diethoxymethyl)-1-ethynylurea?
The InChIKey is CMOTZJVVDIDOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-4-10(7(9)11)8(12-5-2)13-6-3/h1,8H,5-6H2,2-3H3,(H2,9,11).
What are the key properties of 1-(diethoxymethyl)-1-ethynylurea?
1-(diethoxymethyl)-1-ethynylurea has a molecular weight of 186.21 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxymethyl)-1-ethynylurea is sourced from PubChem (CID 175486448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).