1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

C22H34N2O3 — CID 132765519

IUPAC1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCCCC2)CC(O)(COc2cc(C)cc(C)c2)C1
InChIInChI=1S/C22H34N2O3/c1-17-11-18(2)13-21(12-17)27-16-22(26)14-23(19(3)25)9-10-24(15-22)20-7-5-4-6-8-20/h11-13,20,26H,4-10,14-16H2,1-3H3
InChIKeyHXKLCXVDNUXQPQ-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.91
Rot. Bonds4

About 1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 132765519) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID132765519
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCCCC2)CC(O)(COc2cc(C)cc(C)c2)C1
InChIInChI=1S/C22H34N2O3/c1-17-11-18(2)13-21(12-17)27-16-22(26)14-23(19(3)25)9-10-24(15-22)20-7-5-4-6-8-20/h11-13,20,26H,4-10,14-16H2,1-3H3
InChIKeyHXKLCXVDNUXQPQ-UHFFFAOYSA-N
XLogP2.91
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132770566
1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 155994167
1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768465
1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132780398
4-cyclohexyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132764766
1-(4-cyclopentylpiperazin-1-yl)ethanone;ethane
CID 143413632
4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112973954
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
4-cyclobutyl-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132948445
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 155993040
2-cyclopropyl-1-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]ethanone
CID 132775743
[2-(cyclooctylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23884530

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 132765519) is 1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(C2CCCCC2)CC(O)(COc2cc(C)cc(C)c2)C1.
What is the InChIKey of 1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is HXKLCXVDNUXQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-17-11-18(2)13-21(12-17)27-16-22(26)14-23(19(3)25)9-10-24(15-22)20-7-5-4-6-8-20/h11-13,20,26H,4-10,14-16H2,1-3H3.
What are the key properties of 1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 374.53 g/mol, XLogP of 2.91, 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-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 132765519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).