3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea

C9H18N2O3 — CID 115604017

IUPAC3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NCC1COCCO1
InChIInChI=1S/C9H18N2O3/c1-3-11(2)9(12)10-6-8-7-13-4-5-14-8/h8H,3-7H2,1-2H3,(H,10,12)
InChIKeyGVKNNFHDRZBKPZ-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.06
Rot. Bonds3

About 3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea

3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea (PubChem CID 115604017) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea
PubChem CID115604017
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NCC1COCCO1
InChIInChI=1S/C9H18N2O3/c1-3-11(2)9(12)10-6-8-7-13-4-5-14-8/h8H,3-7H2,1-2H3,(H,10,12)
InChIKeyGVKNNFHDRZBKPZ-UHFFFAOYSA-N
XLogP0.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.06
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-ethyl-1-methylurea?
The IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea (CID 115604017) is 3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea is CCN(C)C(=O)NCC1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea?
The InChIKey is GVKNNFHDRZBKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-3-11(2)9(12)10-6-8-7-13-4-5-14-8/h8H,3-7H2,1-2H3,(H,10,12).
What are the key properties of 3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea?
3-(1,4-dioxan-2-ylmethyl)-1-ethyl-1-methylurea has a molecular weight of 202.25 g/mol, XLogP of 0.06, 3 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-ethyl-1-methylurea is sourced from PubChem (CID 115604017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).