[2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone

C13H19NO3 — CID 116636174

IUPAC[2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C13H19NO3/c1-10-6-8-17-12(10)13(16)14-7-4-2-3-5-11(14)9-15/h6,8,11,15H,2-5,7,9H2,1H3
InChIKeyDGRKOTNFKJUMIN-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.97
Rot. Bonds2

About [2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone

[2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 116636174) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is [2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone
PubChem CID116636174
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name[2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C13H19NO3/c1-10-6-8-17-12(10)13(16)14-7-4-2-3-5-11(14)9-15/h6,8,11,15H,2-5,7,9H2,1H3
InChIKeyDGRKOTNFKJUMIN-UHFFFAOYSA-N
XLogP1.97
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 63395106
N-[[(2S)-1-(3-methylfuran-2-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 97073184
[2-(hydroxymethyl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 43421327
[2-(hydroxymethyl)piperidin-1-yl]-(3-phenylfuran-2-yl)methanone
CID 43421115
1-(3-methylfuran-2-carbonyl)piperidine-2-carboxylic acid
CID 3150890
ethyl 1-(3-methylfuran-2-carbonyl)piperidine-2-carboxylate
CID 78915855
(2-chlorofuran-3-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 106685775
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 129372840
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
(5-fluoro-2-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636460

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone (CID 116636174) is [2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1CCCCCC1CO.
What is the InChIKey of [2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is DGRKOTNFKJUMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-6-8-17-12(10)13(16)14-7-4-2-3-5-11(14)9-15/h6,8,11,15H,2-5,7,9H2,1H3.
What are the key properties of [2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone?
[2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 237.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 116636174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).