2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

C12H22N2O2 — CID 116634525

IUPAC2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(CC1CNC1)N1CCCCCC1CO
InChIInChI=1S/C12H22N2O2/c15-9-11-4-2-1-3-5-14(11)12(16)6-10-7-13-8-10/h10-11,13,15H,1-9H2
InChIKeyZDKIXIDLZYDAML-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.36
Rot. Bonds3

About 2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116634525) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116634525
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(CC1CNC1)N1CCCCCC1CO
InChIInChI=1S/C12H22N2O2/c15-9-11-4-2-1-3-5-14(11)12(16)6-10-7-13-8-10/h10-11,13,15H,1-9H2
InChIKeyZDKIXIDLZYDAML-UHFFFAOYSA-N
XLogP0.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azetidin-3-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 64609791
1-(2-ethylazepan-1-yl)-2-piperidin-4-ylethanone
CID 112701871
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
2-(ethylamino)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634633
1-[1-(2-cyclopropylacetyl)azepan-2-yl]propan-2-one
CID 79553061
1-[1-(2-cyclohexylacetyl)azepan-2-yl]propan-2-one
CID 79552906
1-[1-(2-cycloheptylacetyl)azepan-2-yl]propan-2-one
CID 114457934
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
2-(3-aminocyclohexyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 55211733
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-piperidin-2-ylethanone
CID 61409850
[2-(hydroxymethyl)piperidin-1-yl]-(4-methylpyrrolidin-3-yl)methanone
CID 63715085

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116634525) is 2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is O=C(CC1CNC1)N1CCCCCC1CO.
What is the InChIKey of 2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is ZDKIXIDLZYDAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c15-9-11-4-2-1-3-5-14(11)12(16)6-10-7-13-8-10/h10-11,13,15H,1-9H2.
What are the key properties of 2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 226.32 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116634525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).