1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one

C17H25NO3 — CID 116636124

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCCCCC2CO)cc1
InChIInChI=1S/C17H25NO3/c1-14-6-8-16(9-7-14)21-12-10-17(20)18-11-4-2-3-5-15(18)13-19/h6-9,15,19H,2-5,10-13H2,1H3
InChIKeySTJNJBDZUIECLF-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.53
Rot. Bonds5

About 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one

1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one (PubChem CID 116636124) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
PubChem CID116636124
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCCCCC2CO)cc1
InChIInChI=1S/C17H25NO3/c1-14-6-8-16(9-7-14)21-12-10-17(20)18-11-4-2-3-5-15(18)13-19/h6-9,15,19H,2-5,10-13H2,1H3
InChIKeySTJNJBDZUIECLF-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[3-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035326
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 102738084
(2R)-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922353
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 116636000
4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66262104
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635875
4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66261072
3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 124696443
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-1-one
CID 119466873
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 79028625

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one (CID 116636124) is 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one is Cc1ccc(OCCC(=O)N2CCCCCC2CO)cc1.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one?
The InChIKey is STJNJBDZUIECLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-14-6-8-16(9-7-14)21-12-10-17(20)18-11-4-2-3-5-15(18)13-19/h6-9,15,19H,2-5,10-13H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one?
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one is sourced from PubChem (CID 116636124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).