1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane

C16H32N2O — CID 123351852

IUPAC1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane
SMILESCC(CCN1CCCNCC1)C1CCOC(C)(C)C1
InChIInChI=1S/C16H32N2O/c1-14(15-6-12-19-16(2,3)13-15)5-10-18-9-4-7-17-8-11-18/h14-15,17H,4-13H2,1-3H3
InChIKeySNIYAVZSYZKIFK-UHFFFAOYSA-N
MW268.44 g/mol
LogP2.51
Rot. Bonds4

About 1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane

1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane (PubChem CID 123351852) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane
PubChem CID123351852
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane
SMILESCC(CCN1CCCNCC1)C1CCOC(C)(C)C1
InChIInChI=1S/C16H32N2O/c1-14(15-6-12-19-16(2,3)13-15)5-10-18-9-4-7-17-8-11-18/h14-15,17H,4-13H2,1-3H3
InChIKeySNIYAVZSYZKIFK-UHFFFAOYSA-N
XLogP2.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane?
The IUPAC name of 1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane (CID 123351852) is 1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane?
The canonical SMILES for 1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane is CC(CCN1CCCNCC1)C1CCOC(C)(C)C1.
What is the InChIKey of 1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane?
The InChIKey is SNIYAVZSYZKIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O/c1-14(15-6-12-19-16(2,3)13-15)5-10-18-9-4-7-17-8-11-18/h14-15,17H,4-13H2,1-3H3.
What are the key properties of 1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane?
1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane has a molecular weight of 268.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethyloxan-4-yl)butyl]-1,4-diazepane is sourced from PubChem (CID 123351852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).