1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone

C20H30N2O3 — CID 132770566

IUPAC1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCCCC2)CC(O)(COc2ccccc2)C1
InChIInChI=1S/C20H30N2O3/c1-17(23)21-12-13-22(18-8-4-2-5-9-18)15-20(24,14-21)16-25-19-10-6-3-7-11-19/h3,6-7,10-11,18,24H,2,4-5,8-9,12-16H2,1H3
InChIKeyLCYSPJSEARODJK-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.29
Rot. Bonds4

About 1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone

1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 132770566) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID132770566
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCCCC2)CC(O)(COc2ccccc2)C1
InChIInChI=1S/C20H30N2O3/c1-17(23)21-12-13-22(18-8-4-2-5-9-18)15-20(24,14-21)16-25-19-10-6-3-7-11-19/h3,6-7,10-11,18,24H,2,4-5,8-9,12-16H2,1H3
InChIKeyLCYSPJSEARODJK-UHFFFAOYSA-N
XLogP2.29
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]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

1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 132765519
1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132772864
1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 155994167
phenyl 4-cyclopentylpiperazine-1-carboxylate
CID 60745355
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
(2R)-1-(4-cyclohexylpiperazin-1-yl)-2-phenoxypropan-1-one
CID 42561059
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768467
1-(4-cyclopentylpiperazin-1-yl)ethanone;ethane
CID 143413632
1-[3-[5-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774368
4-acetyl-N-(phenoxymethyl)piperazine-1-carboxamide
CID 108888799
1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 17385067
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 155993040

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone (CID 132770566) is 1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(C2CCCCC2)CC(O)(COc2ccccc2)C1.
What is the InChIKey of 1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is LCYSPJSEARODJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-17(23)21-12-13-22(18-8-4-2-5-9-18)15-20(24,14-21)16-25-19-10-6-3-7-11-19/h3,6-7,10-11,18,24H,2,4-5,8-9,12-16H2,1H3.
What are the key properties of 1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone?
1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 346.47 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 132770566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).