2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

C17H32N4O2 — CID 44716385

IUPAC2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(C)CC1
InChIInChI=1S/C17H32N4O2/c1-19-5-7-20(8-6-19)11-15-12-21-4-3-14(15)9-16(21)10-18-17(22)13-23-2/h14-16H,3-13H2,1-2H3,(H,18,22)/t14-,15-,16+/m0/s1
InChIKeyCOSICHTXULGLHY-HRCADAONSA-N
MW324.47 g/mol
LogP-0.29
Rot. Bonds6

About 2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (PubChem CID 44716385) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
PubChem CID44716385
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Name2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(C)CC1
InChIInChI=1S/C17H32N4O2/c1-19-5-7-20(8-6-19)11-15-12-21-4-3-14(15)9-16(21)10-18-17(22)13-23-2/h14-16H,3-13H2,1-2H3,(H,18,22)/t14-,15-,16+/m0/s1
InChIKeyCOSICHTXULGLHY-HRCADAONSA-N
XLogP-0.29
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The IUPAC name of 2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (CID 44716385) is 2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The canonical SMILES for 2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(C)CC1.
What is the InChIKey of 2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The InChIKey is COSICHTXULGLHY-HRCADAONSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-19-5-7-20(8-6-19)11-15-12-21-4-3-14(15)9-16(21)10-18-17(22)13-23-2/h14-16H,3-13H2,1-2H3,(H,18,22)/t14-,15-,16+/m0/s1.
What are the key properties of 2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide has a molecular weight of 324.47 g/mol, XLogP of -0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is sourced from PubChem (CID 44716385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).