1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride

C11H23ClN2O3 — CID 119415045

IUPAC1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride
SMILESCCOCCOCC(=O)N1CCCNCC1.Cl
InChIInChI=1S/C11H22N2O3.ClH/c1-2-15-8-9-16-10-11(14)13-6-3-4-12-5-7-13;/h12H,2-10H2,1H3;1H
InChIKeyOQFMNMDEACZQSB-UHFFFAOYSA-N
MW266.77 g/mol
LogP0.28
Rot. Bonds6

About 1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride

1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride (PubChem CID 119415045) has the molecular formula C11H23ClN2O3 and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride
PubChem CID119415045
Molecular FormulaC11H23ClN2O3
Molecular Weight266.77 g/mol
Exact Mass266.14
IUPAC Name1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride
SMILESCCOCCOCC(=O)N1CCCNCC1.Cl
InChIInChI=1S/C11H22N2O3.ClH/c1-2-15-8-9-16-10-11(14)13-6-3-4-12-5-7-13;/h12H,2-10H2,1H3;1H
InChIKeyOQFMNMDEACZQSB-UHFFFAOYSA-N
XLogP0.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride
CID 119415667
1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956064
2-(2-ethoxyethoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577158
3-[bis(2-ethoxyethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 82960429
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
[2-(1,4-diazepan-1-yl)-2-oxoethyl] N-ethylcarbamate
CID 155126002
1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone
CID 64728403
1-(3,9-diazaspiro[5.6]dodecan-9-yl)-3-ethoxypropan-1-one;hydrochloride
CID 154907984
1-(azepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60716245
1-(azocan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 103601645
3-ethoxy-1-piperidin-1-ylpropan-1-one
CID 63184381

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride (CID 119415045) is 1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride is CCOCCOCC(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride?
The InChIKey is OQFMNMDEACZQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3.ClH/c1-2-15-8-9-16-10-11(14)13-6-3-4-12-5-7-13;/h12H,2-10H2,1H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride?
1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride has a molecular weight of 266.77 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride is sourced from PubChem (CID 119415045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).