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

C13H23NO3 — CID 116635401

IUPAC2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone
SMILESO=C(CN1CCCCCC1CO)C1CCOC1
InChIInChI=1S/C13H23NO3/c15-9-12-4-2-1-3-6-14(12)8-13(16)11-5-7-17-10-11/h11-12,15H,1-10H2
InChIKeyJOBNKDPTFXHPOC-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.83
Rot. Bonds4

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

2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone (PubChem CID 116635401) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone
PubChem CID116635401
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone
SMILESO=C(CN1CCCCCC1CO)C1CCOC1
InChIInChI=1S/C13H23NO3/c15-9-12-4-2-1-3-6-14(12)8-13(16)11-5-7-17-10-11/h11-12,15H,1-10H2
InChIKeyJOBNKDPTFXHPOC-UHFFFAOYSA-N
XLogP0.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxolan-3-yl)-2-(2-propylpiperidin-1-yl)ethanone
CID 104751033
1-cyclopropyl-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635350
2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684574
2-[2-(hydroxymethyl)azepan-1-yl]-N,N-dimethylacetamide
CID 116637269
1-(oxolan-3-yl)-2-piperazin-1-ylethanone
CID 104750458
1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62013945
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(oxan-4-yl)acetamide
CID 78942440
2-(3-azaspiro[5.5]undecan-3-yl)-1-(oxolan-3-yl)ethanone
CID 104750677
N-carbamoyl-2-[2-(hydroxymethyl)azepan-1-yl]acetamide
CID 116637702
4-[2-oxo-2-(oxolan-3-yl)ethyl]morpholine-3-carboxamide
CID 104751036
N-cyclohexyl-2-[2-(hydroxymethyl)piperidin-1-yl]-N-methylacetamide
CID 60684649
1-(2-ethylpiperidin-1-yl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116637297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone (CID 116635401) is 2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone is O=C(CN1CCCCCC1CO)C1CCOC1.
What is the InChIKey of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone?
The InChIKey is JOBNKDPTFXHPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c15-9-12-4-2-1-3-6-14(12)8-13(16)11-5-7-17-10-11/h11-12,15H,1-10H2.
What are the key properties of 2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone?
2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone has a molecular weight of 241.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)azepan-1-yl]-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 116635401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).