[2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone

C17H27NO3 — CID 79539838

IUPAC[2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCCCCC2CC(C)O)c1C
InChIInChI=1S/C17H27NO3/c1-11(19)10-15-8-6-5-7-9-18(15)17(20)16-12(2)13(3)21-14(16)4/h11,15,19H,5-10H2,1-4H3
InChIKeyYRFVTBGLVCZNEA-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.36
Rot. Bonds3

About [2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone

[2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone (PubChem CID 79539838) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is [2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
PubChem CID79539838
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name[2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCCCCC2CC(C)O)c1C
InChIInChI=1S/C17H27NO3/c1-11(19)10-15-8-6-5-7-9-18(15)17(20)16-12(2)13(3)21-14(16)4/h11,15,19H,5-10H2,1-4H3
InChIKeyYRFVTBGLVCZNEA-UHFFFAOYSA-N
XLogP3.36
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid
CID 61009564
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 79560605
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylpropan-1-one
CID 79549260
[2-(2-hydroxypropyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 79539295
(2R)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-2-carboxylic acid
CID 79034665
N'-hydroxy-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-2-carboximidamide
CID 77057582
(3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 107704806
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 79552839
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 79560105
(4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79539952
(5-ethylfuran-2-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79560435
[2-(2-hydroxypropyl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 79547043

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The IUPAC name of [2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone (CID 79539838) is [2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone.
What is the SMILES notation for [2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The canonical SMILES for [2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone is Cc1oc(C)c(C(=O)N2CCCCCC2CC(C)O)c1C.
What is the InChIKey of [2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The InChIKey is YRFVTBGLVCZNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-11(19)10-15-8-6-5-7-9-18(15)17(20)16-12(2)13(3)21-14(16)4/h11,15,19H,5-10H2,1-4H3.
What are the key properties of [2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
[2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone has a molecular weight of 293.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone is sourced from PubChem (CID 79539838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).