2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone

C17H25NO3 — CID 79540436

IUPAC2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone
SMILESCC(O)CC1CCCCCN1C(=O)Cc1cccc(O)c1
InChIInChI=1S/C17H25NO3/c1-13(19)10-15-7-3-2-4-9-18(15)17(21)12-14-6-5-8-16(20)11-14/h5-6,8,11,13,15,19-20H,2-4,7,9-10,12H2,1H3
InChIKeyJVJIMVFLLHUJDD-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.48
Rot. Bonds4

About 2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone

2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone (PubChem CID 79540436) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone
PubChem CID79540436
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone
SMILESCC(O)CC1CCCCCN1C(=O)Cc1cccc(O)c1
InChIInChI=1S/C17H25NO3/c1-13(19)10-15-7-3-2-4-9-18(15)17(21)12-14-6-5-8-16(20)11-14/h5-6,8,11,13,15,19-20H,2-4,7,9-10,12H2,1H3
InChIKeyJVJIMVFLLHUJDD-UHFFFAOYSA-N
XLogP2.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-hydroxypropyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 79540297
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79548752
1-(2-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399838
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80678156
2-(2-chloro-4-hydroxyphenyl)-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 75436963
2-[1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]-1-phenylethanone
CID 86785890
2-(3-hydroxyphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 61400367
1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 116639946
methyl (2R)-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylate
CID 115535987
(3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 107704806
1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 112748459
2-phenyl-1-[2-(3-phenylprop-2-enyl)piperidin-1-yl]ethanone
CID 54418313

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone (CID 79540436) is 2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone is CC(O)CC1CCCCCN1C(=O)Cc1cccc(O)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone?
The InChIKey is JVJIMVFLLHUJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(19)10-15-7-3-2-4-9-18(15)17(21)12-14-6-5-8-16(20)11-14/h5-6,8,11,13,15,19-20H,2-4,7,9-10,12H2,1H3.
What are the key properties of 2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone?
2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone has a molecular weight of 291.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone is sourced from PubChem (CID 79540436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).