1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone

C15H28N2O2 — CID 64728403

IUPAC1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone
SMILESCC1CC(C)CC(OCC(=O)N2CCCNCC2)C1
InChIInChI=1S/C15H28N2O2/c1-12-8-13(2)10-14(9-12)19-11-15(18)17-6-3-4-16-5-7-17/h12-14,16H,3-11H2,1-2H3
InChIKeySKZQFNSYBVZQBJ-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.65
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone

1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone (PubChem CID 64728403) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone
PubChem CID64728403
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone
SMILESCC1CC(C)CC(OCC(=O)N2CCCNCC2)C1
InChIInChI=1S/C15H28N2O2/c1-12-8-13(2)10-14(9-12)19-11-15(18)17-6-3-4-16-5-7-17/h12-14,16H,3-11H2,1-2H3
InChIKeySKZQFNSYBVZQBJ-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyloxy-1-piperazin-1-ylethanone;hydrochloride
CID 119402733
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CID 63875663
1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride
CID 119415045
1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride
CID 119415667
1-pyrrolidin-1-yl-2-pyrrolidin-3-yloxyethanone
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1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
[2-(1,4-diazepan-1-yl)-2-oxoethyl] N-ethylcarbamate
CID 155126002
1-(azepan-1-yl)-2-(azetidin-3-yloxy)ethanone;hydrochloride
CID 119669536
1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
CID 102722259
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
1-(1,4-diazepan-1-yl)-5-hydroxypentan-1-one
CID 79199915
methyl 4-[2-[(1R,3S)-3-methylcyclohexyl]oxyacetyl]piperazine-1-carboxylate
CID 96503144

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone (CID 64728403) is 1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone is CC1CC(C)CC(OCC(=O)N2CCCNCC2)C1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone?
The InChIKey is SKZQFNSYBVZQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-12-8-13(2)10-14(9-12)19-11-15(18)17-6-3-4-16-5-7-17/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone?
1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone has a molecular weight of 268.40 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone is sourced from PubChem (CID 64728403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).