(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

C22H27NO3 — CID 155991710

IUPAC(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27NO3/c1-2-18-9-11-19(12-10-18)21(24)23-15-6-13-22(25,14-16-23)17-26-20-7-4-3-5-8-20/h3-5,7-12,25H,2,6,13-17H2,1H3
InChIKeyADQNOSRMSRGPJR-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.69
Rot. Bonds5

About (4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (PubChem CID 155991710) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
PubChem CID155991710
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27NO3/c1-2-18-9-11-19(12-10-18)21(24)23-15-6-13-22(25,14-16-23)17-26-20-7-4-3-5-8-20/h3-5,7-12,25H,2,6,13-17H2,1H3
InChIKeyADQNOSRMSRGPJR-UHFFFAOYSA-N
XLogP3.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990844
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 132777180
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990971
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 155990807
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
CID 155991697
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone
CID 56891115

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The IUPAC name of (4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (CID 155991710) is (4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is CCc1ccc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)cc1.
What is the InChIKey of (4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The InChIKey is ADQNOSRMSRGPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-18-9-11-19(12-10-18)21(24)23-15-6-13-22(25,14-16-23)17-26-20-7-4-3-5-8-20/h3-5,7-12,25H,2,6,13-17H2,1H3.
What are the key properties of (4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone has a molecular weight of 353.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 155991710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).