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

C12H24N2O2 — CID 64944587

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(CC2COCCO2)CCCN1
InChIInChI=1S/C12H24N2O2/c1-2-11-8-14(5-3-4-13-11)9-12-10-15-6-7-16-12/h11-13H,2-10H2,1H3
InChIKeyAOEDTNUIWXXUOD-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.48
Rot. Bonds3

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

1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane (PubChem CID 64944587) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane
PubChem CID64944587
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane
SMILESCCC1CN(CC2COCCO2)CCCN1
InChIInChI=1S/C12H24N2O2/c1-2-11-8-14(5-3-4-13-11)9-12-10-15-6-7-16-12/h11-13H,2-10H2,1H3
InChIKeyAOEDTNUIWXXUOD-UHFFFAOYSA-N
XLogP0.48
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane (CID 64944587) is 1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane is CCC1CN(CC2COCCO2)CCCN1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane?
The InChIKey is AOEDTNUIWXXUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-2-11-8-14(5-3-4-13-11)9-12-10-15-6-7-16-12/h11-13H,2-10H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane?
1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane has a molecular weight of 228.34 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-ethyl-1,4-diazepane is sourced from PubChem (CID 64944587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).