1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C13H24N2O2 — CID 62013945

IUPAC1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCC1CO)N1CCCCCC1
InChIInChI=1S/C13H24N2O2/c16-11-12-6-5-9-15(12)10-13(17)14-7-3-1-2-4-8-14/h12,16H,1-11H2
InChIKeyMHADWBLUVKWPKB-UHFFFAOYSA-N
MW240.35 g/mol
LogP0.85
Rot. Bonds3

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

1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 62013945) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID62013945
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCC1CO)N1CCCCCC1
InChIInChI=1S/C13H24N2O2/c16-11-12-6-5-9-15(12)10-13(17)14-7-3-1-2-4-8-14/h12,16H,1-11H2
InChIKeyMHADWBLUVKWPKB-UHFFFAOYSA-N
XLogP0.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperidin-4-one
CID 55209746
2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone;hydrochloride
CID 119926984
2-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 111753132
2-[1-(2-oxo-2-piperidin-1-ylethyl)piperidin-2-yl]acetic acid
CID 54899772
2-[2-(aminomethyl)pyrrolidin-1-yl]-1-(azetidin-1-yl)ethanone
CID 82505741
1-cyclopropyl-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635350
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 14799157
1-(2-ethylpiperidin-1-yl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116637297
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
2-[2-(methylaminomethyl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 63249944
1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 110921480
1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 78942549

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 62013945) is 1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CN1CCCC1CO)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is MHADWBLUVKWPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c16-11-12-6-5-9-15(12)10-13(17)14-7-3-1-2-4-8-14/h12,16H,1-11H2.
What are the key properties of 1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 240.35 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 62013945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).