1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride

C15H27ClN2O2 — CID 119747138

IUPAC1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride
SMILESCOCCNCC(=O)N1CC2CC3CC(C2)CC1C3.Cl
InChIInChI=1S/C15H26N2O2.ClH/c1-19-3-2-16-9-15(18)17-10-13-5-11-4-12(6-13)8-14(17)7-11;/h11-14,16H,2-10H2,1H3;1H
InChIKeyQPYKEJHVLARZQQ-UHFFFAOYSA-N
MW302.85 g/mol
LogP1.68
Rot. Bonds5

About 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride

1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride (PubChem CID 119747138) has the molecular formula C15H27ClN2O2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride
PubChem CID119747138
Molecular FormulaC15H27ClN2O2
Molecular Weight302.85 g/mol
Exact Mass302.18
IUPAC Name1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride
SMILESCOCCNCC(=O)N1CC2CC3CC(C2)CC1C3.Cl
InChIInChI=1S/C15H26N2O2.ClH/c1-19-3-2-16-9-15(18)17-10-13-5-11-4-12(6-13)8-14(17)7-11;/h11-14,16H,2-10H2,1H3;1H
InChIKeyQPYKEJHVLARZQQ-UHFFFAOYSA-N
XLogP1.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride?
The IUPAC name of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride (CID 119747138) is 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride is COCCNCC(=O)N1CC2CC3CC(C2)CC1C3.Cl.
What is the InChIKey of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride?
The InChIKey is QPYKEJHVLARZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2.ClH/c1-19-3-2-16-9-15(18)17-10-13-5-11-4-12(6-13)8-14(17)7-11;/h11-14,16H,2-10H2,1H3;1H.
What are the key properties of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride?
1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride has a molecular weight of 302.85 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride is sourced from PubChem (CID 119747138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).