2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride

C16H33Cl3N4O — CID 119903262

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride
SMILESCN1CCN(C)C(CNC(=O)CC2CC3CCC(C2)N3)C1.Cl.Cl.Cl
InChIInChI=1S/C16H30N4O.3ClH/c1-19-5-6-20(2)15(11-19)10-17-16(21)9-12-7-13-3-4-14(8-12)18-13;;;/h12-15,18H,3-11H2,1-2H3,(H,17,21);3*1H
InChIKeyWEGBKICOJVSKJH-UHFFFAOYSA-N
MW403.83 g/mol
LogP1.53
Rot. Bonds4

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride (PubChem CID 119903262) has the molecular formula C16H33Cl3N4O and a molecular weight of 403.83 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride
PubChem CID119903262
Molecular FormulaC16H33Cl3N4O
Molecular Weight403.83 g/mol
Exact Mass402.17
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride
SMILESCN1CCN(C)C(CNC(=O)CC2CC3CCC(C2)N3)C1.Cl.Cl.Cl
InChIInChI=1S/C16H30N4O.3ClH/c1-19-5-6-20(2)15(11-19)10-17-16(21)9-12-7-13-3-4-14(8-12)18-13;;;/h12-15,18H,3-11H2,1-2H3,(H,17,21);3*1H
InChIKeyWEGBKICOJVSKJH-UHFFFAOYSA-N
XLogP1.53
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride with MolForge

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Related Compounds

2-[4-(aminomethyl)cyclohexyl]-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide
CID 63899028
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-piperidin-3-ylacetamide
CID 63897115
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1-ethylpiperidin-4-yl)methyl]acetamide
CID 79610800
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1-ethylpiperidin-2-yl)methyl]acetamide
CID 119875446
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(2,2-dimethylcyclopropyl)methyl]acetamide
CID 113266851
N-(cyclopropylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methylamino]acetamide
CID 63897450
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(methylamino)acetamide
CID 63898995
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-piperidin-4-ylsulfanylacetamide
CID 114627592
2-(cyclopropylamino)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide
CID 63896375
3-(cyclopropylamino)-N-[(1,4-dimethylpiperazin-2-yl)methyl]propanamide
CID 63896562
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3-methylpiperidin-1-yl)ethyl]acetamide;dihydrochloride
CID 119851024
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)ethyl]acetamide
CID 79610567

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride (CID 119903262) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride is CN1CCN(C)C(CNC(=O)CC2CC3CCC(C2)N3)C1.Cl.Cl.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride?
The InChIKey is WEGBKICOJVSKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.3ClH/c1-19-5-6-20(2)15(11-19)10-17-16(21)9-12-7-13-3-4-14(8-12)18-13;;;/h12-15,18H,3-11H2,1-2H3,(H,17,21);3*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride has a molecular weight of 403.83 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide;trihydrochloride is sourced from PubChem (CID 119903262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).