1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

C26H42N2O3 — CID 155994167

IUPAC1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCC(C(C)(C)C)CC2)CC(O)(COc2ccc(C)c(C)c2)C1
InChIInChI=1S/C26H42N2O3/c1-19-7-12-24(15-20(19)2)31-18-26(30)16-27(21(3)29)13-14-28(17-26)23-10-8-22(9-11-23)25(4,5)6/h7,12,15,22-23,30H,8-11,13-14,16-18H2,1-6H3
InChIKeySAXQWHDXUSSGKS-UHFFFAOYSA-N
MW430.63 g/mol
LogP4.18
Rot. Bonds4

About 1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 155994167) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is 1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID155994167
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Name1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCC(C(C)(C)C)CC2)CC(O)(COc2ccc(C)c(C)c2)C1
InChIInChI=1S/C26H42N2O3/c1-19-7-12-24(15-20(19)2)31-18-26(30)16-27(21(3)29)13-14-28(17-26)23-10-8-22(9-11-23)25(4,5)6/h7,12,15,22-23,30H,8-11,13-14,16-18H2,1-6H3
InChIKeySAXQWHDXUSSGKS-UHFFFAOYSA-N
XLogP4.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 132765519
1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132770566
4-(4-tert-butylcyclohexyl)-6-[(3,4-difluorophenoxy)methyl]-1,4-oxazepan-6-ol
CID 132771602
1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone
CID 132767337
N-[2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-oxoethyl]acetamide
CID 155991676
[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 155991838
1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132772864
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 155991983
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 171147036
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 155991776
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide
CID 155991968

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 155994167) is 1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(C2CCC(C(C)(C)C)CC2)CC(O)(COc2ccc(C)c(C)c2)C1.
What is the InChIKey of 1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is SAXQWHDXUSSGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-19-7-12-24(15-20(19)2)31-18-26(30)16-27(21(3)29)13-14-28(17-26)23-10-8-22(9-11-23)25(4,5)6/h7,12,15,22-23,30H,8-11,13-14,16-18H2,1-6H3.
What are the key properties of 1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 430.63 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 155994167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).