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

C10H20N2O2 — CID 43168670

IUPAC1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane
SMILESC1CNCCN(CC2CCOCO2)C1
InChIInChI=1S/C10H20N2O2/c1-3-11-4-6-12(5-1)8-10-2-7-13-9-14-10/h10-11H,1-9H2
InChIKeyQVZMNMKCUKUMOW-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.04
Rot. Bonds2

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

1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane (PubChem CID 43168670) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane
PubChem CID43168670
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane
SMILESC1CNCCN(CC2CCOCO2)C1
InChIInChI=1S/C10H20N2O2/c1-3-11-4-6-12(5-1)8-10-2-7-13-9-14-10/h10-11H,1-9H2
InChIKeyQVZMNMKCUKUMOW-UHFFFAOYSA-N
XLogP0.04
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane (CID 43168670) is 1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane is C1CNCCN(CC2CCOCO2)C1.
What is the InChIKey of 1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane?
The InChIKey is QVZMNMKCUKUMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-3-11-4-6-12(5-1)8-10-2-7-13-9-14-10/h10-11H,1-9H2.
What are the key properties of 1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane?
1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane has a molecular weight of 200.28 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxan-4-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 43168670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).