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

C8H16N2O3 — CID 115589201

IUPAC3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NCC1COCCO1
InChIInChI=1S/C8H16N2O3/c1-10(2)8(11)9-5-7-6-12-3-4-13-7/h7H,3-6H2,1-2H3,(H,9,11)
InChIKeyQWNTZQQOCRMVID-UHFFFAOYSA-N
MW188.23 g/mol
LogP-0.33
Rot. Bonds2

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

3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea (PubChem CID 115589201) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea
PubChem CID115589201
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NCC1COCCO1
InChIInChI=1S/C8H16N2O3/c1-10(2)8(11)9-5-7-6-12-3-4-13-7/h7H,3-6H2,1-2H3,(H,9,11)
InChIKeyQWNTZQQOCRMVID-UHFFFAOYSA-N
XLogP-0.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea?
The IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea (CID 115589201) is 3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea is CN(C)C(=O)NCC1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea?
The InChIKey is QWNTZQQOCRMVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-10(2)8(11)9-5-7-6-12-3-4-13-7/h7H,3-6H2,1-2H3,(H,9,11).
What are the key properties of 3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea?
3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea has a molecular weight of 188.23 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylurea is sourced from PubChem (CID 115589201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).