2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

C18H33N3O3 — CID 134708886

IUPAC2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCCN(CC2COCCO2)CC1
InChIInChI=1S/C18H33N3O3/c22-18(15-19-6-3-1-2-4-7-19)21-9-5-8-20(10-11-21)14-17-16-23-12-13-24-17/h17H,1-16H2
InChIKeyPREHYIYFEASUDH-UHFFFAOYSA-N
MW339.48 g/mol
LogP0.81
Rot. Bonds4

About 2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 134708886) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID134708886
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCCN(CC2COCCO2)CC1
InChIInChI=1S/C18H33N3O3/c22-18(15-19-6-3-1-2-4-7-19)21-9-5-8-20(10-11-21)14-17-16-23-12-13-24-17/h17H,1-16H2
InChIKeyPREHYIYFEASUDH-UHFFFAOYSA-N
XLogP0.81
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-[4-(oxolane-3-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 86850684
1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 138380623
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid
CID 154920307
[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 134706882
1-(azepan-1-yl)-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 79833113
oxalic acid;2-piperidin-1-yl-1-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]ethanone
CID 171669466
2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119844150
2-(azepan-1-yl)-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 131914309
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxylic acid
CID 22047729

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 134708886) is 2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is O=C(CN1CCCCCC1)N1CCCN(CC2COCCO2)CC1.
What is the InChIKey of 2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is PREHYIYFEASUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c22-18(15-19-6-3-1-2-4-7-19)21-9-5-8-20(10-11-21)14-17-16-23-12-13-24-17/h17H,1-16H2.
What are the key properties of 2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 339.48 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134708886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).