1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride

C14H27ClN2O2 — CID 119635204

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride
SMILESCCCCCOCC(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C14H26N2O2.ClH/c1-2-3-4-9-18-11-14(17)16-8-7-12-5-6-13(10-16)15-12;/h12-13,15H,2-11H2,1H3;1H
InChIKeyQHGBREIWAIBBRC-UHFFFAOYSA-N
MW290.83 g/mol
LogP1.97
Rot. Bonds6

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride (PubChem CID 119635204) has the molecular formula C14H27ClN2O2 and a molecular weight of 290.83 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride
PubChem CID119635204
Molecular FormulaC14H27ClN2O2
Molecular Weight290.83 g/mol
Exact Mass290.18
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride
SMILESCCCCCOCC(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C14H26N2O2.ClH/c1-2-3-4-9-18-11-14(17)16-8-7-12-5-6-13(10-16)15-12;/h12-13,15H,2-11H2,1H3;1H
InChIKeyQHGBREIWAIBBRC-UHFFFAOYSA-N
XLogP1.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.83
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one
CID 81483444
1-[4-(methylamino)piperidin-1-yl]-2-pentoxyethanone;hydrochloride
CID 119560030
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 71915017
1-[4-(1-aminoethyl)piperidin-1-yl]-2-pentoxyethanone
CID 119517006
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride
CID 119635472
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-propoxyethanone;hydrochloride
CID 120994583
1-[3-(methoxymethyl)azetidin-1-yl]-2-pentoxyethanone
CID 126837154
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119637247
1-(3-ethylpyrrolidin-1-yl)-2-propoxyethanone
CID 103747275
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 119484604
(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120952187

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride (CID 119635204) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride is CCCCCOCC(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride?
The InChIKey is QHGBREIWAIBBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2.ClH/c1-2-3-4-9-18-11-14(17)16-8-7-12-5-6-13(10-16)15-12;/h12-13,15H,2-11H2,1H3;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride has a molecular weight of 290.83 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride is sourced from PubChem (CID 119635204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).