1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone

C22H27NO4 — CID 90651853

IUPAC1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
SMILESO=C(Cc1ccccc1OCc1ccccc1)N1CCCC(O)(CO)CC1
InChIInChI=1S/C22H27NO4/c24-17-22(26)11-6-13-23(14-12-22)21(25)15-19-9-4-5-10-20(19)27-16-18-7-2-1-3-8-18/h1-5,7-10,24,26H,6,11-17H2
InChIKeyBEIAOXALIRTGJB-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.54
Rot. Bonds6

About 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone

1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone (PubChem CID 90651853) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
PubChem CID90651853
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
SMILESO=C(Cc1ccccc1OCc1ccccc1)N1CCCC(O)(CO)CC1
InChIInChI=1S/C22H27NO4/c24-17-22(26)11-6-13-23(14-12-22)21(25)15-19-9-4-5-10-20(19)27-16-18-7-2-1-3-8-18/h1-5,7-10,24,26H,6,11-17H2
InChIKeyBEIAOXALIRTGJB-UHFFFAOYSA-N
XLogP2.54
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone 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

2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95715359
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
1-(4-cyclohexylpiperazin-1-yl)-2-(2-phenylmethoxyphenyl)ethanone
CID 18456376
4-methyl-9-[2-(2-phenylmethoxyphenyl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138381768
2-(2-phenylmethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 18456201
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
2-methyl-1-[2-(2-phenylmethoxyphenyl)acetyl]azetidine-2-carboxylic acid
CID 70557001
1-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 157011084
(6R,11S)-11-hydroxy-8-[2-(2-phenylmethoxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 165419324
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 56907458
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone (CID 90651853) is 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone is O=C(Cc1ccccc1OCc1ccccc1)N1CCCC(O)(CO)CC1.
What is the InChIKey of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone?
The InChIKey is BEIAOXALIRTGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c24-17-22(26)11-6-13-23(14-12-22)21(25)15-19-9-4-5-10-20(19)27-16-18-7-2-1-3-8-18/h1-5,7-10,24,26H,6,11-17H2.
What are the key properties of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone?
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone has a molecular weight of 369.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 90651853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).