4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide

C28H39N5O — CID 163086874

IUPAC4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C28H39N5O/c1-30(2)25-10-8-22(9-11-25)28(34)29-19-27-18-23-12-13-33(27)21-24(23)20-31-14-16-32(17-15-31)26-6-4-3-5-7-26/h3-11,23-24,27H,12-21H2,1-2H3,(H,29,34)/t23-,24+,27-/m1/s1
InChIKeyBATUNPKYOSSWNL-ONBPZOJHSA-N
MW461.65 g/mol
LogP3.02
Rot. Bonds7

About 4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide

4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (PubChem CID 163086874) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
PubChem CID163086874
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC Name4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C28H39N5O/c1-30(2)25-10-8-22(9-11-25)28(34)29-19-27-18-23-12-13-33(27)21-24(23)20-31-14-16-32(17-15-31)26-6-4-3-5-7-26/h3-11,23-24,27H,12-21H2,1-2H3,(H,29,34)/t23-,24+,27-/m1/s1
InChIKeyBATUNPKYOSSWNL-ONBPZOJHSA-N
XLogP3.02
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(dimethylamino)-N-[[5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74579531
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-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 28991031
4-(dimethylamino)-N-[[5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736674
N-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 162853210
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-[[(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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40777233
N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74505534
N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 162797042
N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40779644

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (CID 163086874) is 4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is CN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The InChIKey is BATUNPKYOSSWNL-ONBPZOJHSA-N. The full InChI is InChI=1S/C28H39N5O/c1-30(2)25-10-8-22(9-11-25)28(34)29-19-27-18-23-12-13-33(27)21-24(23)20-31-14-16-32(17-15-31)26-6-4-3-5-7-26/h3-11,23-24,27H,12-21H2,1-2H3,(H,29,34)/t23-,24+,27-/m1/s1.
What are the key properties of 4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide has a molecular weight of 461.65 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is sourced from PubChem (CID 163086874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).