1-(1,4-dioxan-2-ylmethyl)-3-ethylurea

C8H16N2O3 — CID 115585957

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-ethylurea
SMILESCCNC(=O)NCC1COCCO1
InChIInChI=1S/C8H16N2O3/c1-2-9-8(11)10-5-7-6-12-3-4-13-7/h7H,2-6H2,1H3,(H2,9,10,11)
InChIKeyLSTZKOMBGFFFGU-UHFFFAOYSA-N
MW188.23 g/mol
LogP-0.28
Rot. Bonds3

About 1-(1,4-dioxan-2-ylmethyl)-3-ethylurea

1-(1,4-dioxan-2-ylmethyl)-3-ethylurea (PubChem CID 115585957) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-ethylurea.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-ethylurea
PubChem CID115585957
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-ethylurea
SMILESCCNC(=O)NCC1COCCO1
InChIInChI=1S/C8H16N2O3/c1-2-9-8(11)10-5-7-6-12-3-4-13-7/h7H,2-6H2,1H3,(H2,9,10,11)
InChIKeyLSTZKOMBGFFFGU-UHFFFAOYSA-N
XLogP-0.28
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-ethylurea?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-ethylurea (CID 115585957) is 1-(1,4-dioxan-2-ylmethyl)-3-ethylurea.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-ethylurea?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-ethylurea is CCNC(=O)NCC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-ethylurea?
The InChIKey is LSTZKOMBGFFFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-2-9-8(11)10-5-7-6-12-3-4-13-7/h7H,2-6H2,1H3,(H2,9,10,11).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-ethylurea?
1-(1,4-dioxan-2-ylmethyl)-3-ethylurea has a molecular weight of 188.23 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-ethylurea is sourced from PubChem (CID 115585957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).