1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine

C15H27N5 — CID 79973917

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
SMILESCCc1cc(CC(NC)C2CN3CCN2CC3)n(C)n1
InChIInChI=1S/C15H27N5/c1-4-12-9-13(18(3)17-12)10-14(16-2)15-11-19-5-7-20(15)8-6-19/h9,14-16H,4-8,10-11H2,1-3H3
InChIKeyVJQXBKIJNGSRRA-UHFFFAOYSA-N
MW277.42 g/mol
LogP0.11
Rot. Bonds5

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine (PubChem CID 79973917) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
PubChem CID79973917
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
SMILESCCc1cc(CC(NC)C2CN3CCN2CC3)n(C)n1
InChIInChI=1S/C15H27N5/c1-4-12-9-13(18(3)17-12)10-14(16-2)15-11-19-5-7-20(15)8-6-19/h9,14-16H,4-8,10-11H2,1-3H3
InChIKeyVJQXBKIJNGSRRA-UHFFFAOYSA-N
XLogP0.11
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-bicyclo[4.1.0]heptanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 104999024
1-(2,2-dimethylcyclopropyl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 107004635
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 79974509
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-ethyl-2-pyridinyl)-N-methylethanamine
CID 79974905
4-cyclopentyl-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylbutan-2-amine
CID 104999122
2-(1,3-diethylpyrazol-5-yl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79664163
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
CID 79974421
4-ethoxy-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylbutan-2-amine
CID 105160159
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine
CID 79974507
N-[1-(6-bicyclo[3.1.0]hexanyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 104999026
N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)-1-(thian-2-yl)ethanamine
CID 80627164
2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
CID 79974245

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine (CID 79973917) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine is CCc1cc(CC(NC)C2CN3CCN2CC3)n(C)n1.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine?
The InChIKey is VJQXBKIJNGSRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5/c1-4-12-9-13(18(3)17-12)10-14(16-2)15-11-19-5-7-20(15)8-6-19/h9,14-16H,4-8,10-11H2,1-3H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine has a molecular weight of 277.42 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine is sourced from PubChem (CID 79973917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).