1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone

C12H22N2O2 — CID 59143312

IUPAC1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCCNCC1
InChIInChI=1S/C12H22N2O2/c15-12(10-11-2-8-16-9-3-11)14-6-1-4-13-5-7-14/h11,13H,1-10H2
InChIKeySYAIKNBFRCWTAY-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone

1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone (PubChem CID 59143312) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
PubChem CID59143312
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCCNCC1
InChIInChI=1S/C12H22N2O2/c15-12(10-11-2-8-16-9-3-11)14-6-1-4-13-5-7-14/h11,13H,1-10H2
InChIKeySYAIKNBFRCWTAY-UHFFFAOYSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone (CID 59143312) is 1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone?
The InChIKey is SYAIKNBFRCWTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c15-12(10-11-2-8-16-9-3-11)14-6-1-4-13-5-7-14/h11,13H,1-10H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone?
1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone has a molecular weight of 226.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 59143312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).