4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide

C23H37N5O — CID 74579531

IUPAC4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCN1CCN(CC2CN3CCC2CC3CNC(=O)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C23H37N5O/c1-25(2)21-6-4-18(5-7-21)23(29)24-15-22-14-19-8-9-28(22)17-20(19)16-27-12-10-26(3)11-13-27/h4-7,19-20,22H,8-17H2,1-3H3,(H,24,29)
InChIKeyXBSUTROOQPUSQI-UHFFFAOYSA-N
MW399.58 g/mol
LogP1.44
Rot. Bonds6

About 4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide

4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (PubChem CID 74579531) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
PubChem CID74579531
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCN1CCN(CC2CN3CCC2CC3CNC(=O)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C23H37N5O/c1-25(2)21-6-4-18(5-7-21)23(29)24-15-22-14-19-8-9-28(22)17-20(19)16-27-12-10-26(3)11-13-27/h4-7,19-20,22H,8-17H2,1-3H3,(H,24,29)
InChIKeyXBSUTROOQPUSQI-UHFFFAOYSA-N
XLogP1.44
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide with MolForge

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Related Compounds

4-(dimethylamino)-N-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 28991105
4-(dimethylamino)-N-[[5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736674
4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 28991031
4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 163086874
4-(dimethylamino)-N-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736070
N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide
CID 162824836
N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40779644
N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74451049
N-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 162853210
N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 163093148
N-[[(2R,4S,5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 25389258
N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74505534

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (CID 74579531) is 4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is CN1CCN(CC2CN3CCC2CC3CNC(=O)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of 4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The InChIKey is XBSUTROOQPUSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-25(2)21-6-4-18(5-7-21)23(29)24-15-22-14-19-8-9-28(22)17-20(19)16-27-12-10-26(3)11-13-27/h4-7,19-20,22H,8-17H2,1-3H3,(H,24,29).
What are the key properties of 4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide has a molecular weight of 399.58 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is sourced from PubChem (CID 74579531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).