[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone

C21H25NO3 — CID 155991711

IUPAC[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C21H25NO3/c1-17-8-5-6-11-19(17)20(23)22-14-7-12-21(24,13-15-22)16-25-18-9-3-2-4-10-18/h2-6,8-11,24H,7,12-16H2,1H3
InChIKeyYMZPFNPAJSMUMD-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.43
Rot. Bonds4

About [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone

[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone (PubChem CID 155991711) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
PubChem CID155991711
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C21H25NO3/c1-17-8-5-6-11-19(17)20(23)22-14-7-12-21(24,13-15-22)16-25-18-9-3-2-4-10-18/h2-6,8-11,24H,7,12-16H2,1H3
InChIKeyYMZPFNPAJSMUMD-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 155990807
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991710
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
CID 155991697
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone
CID 70737813
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990844
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990971
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]methanone
CID 155990994

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone (CID 155991711) is [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCCC(O)(COc2ccccc2)CC1.
What is the InChIKey of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone?
The InChIKey is YMZPFNPAJSMUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-17-8-5-6-11-19(17)20(23)22-14-7-12-21(24,13-15-22)16-25-18-9-3-2-4-10-18/h2-6,8-11,24H,7,12-16H2,1H3.
What are the key properties of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone?
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone has a molecular weight of 339.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 155991711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).