3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide

C22H29BrN4O — CID 51629701

IUPAC3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN([C@@H](CNC(=O)c2cccc(Br)c2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C22H29BrN4O/c1-25(2)20-9-7-17(8-10-20)21(27-13-11-26(3)12-14-27)16-24-22(28)18-5-4-6-19(23)15-18/h4-10,15,21H,11-14,16H2,1-3H3,(H,24,28)/t21-/m0/s1
InChIKeyWWGYGMRJPDVXDL-NRFANRHFSA-N
MW445.41 g/mol
LogP3.23
Rot. Bonds6

About 3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide

3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 51629701) has the molecular formula C22H29BrN4O and a molecular weight of 445.41 g/mol. Its IUPAC name is 3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID51629701
Molecular FormulaC22H29BrN4O
Molecular Weight445.41 g/mol
Exact Mass444.15
IUPAC Name3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN([C@@H](CNC(=O)c2cccc(Br)c2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C22H29BrN4O/c1-25(2)20-9-7-17(8-10-20)21(27-13-11-26(3)12-14-27)16-24-22(28)18-5-4-6-19(23)15-18/h4-10,15,21H,11-14,16H2,1-3H3,(H,24,28)/t21-/m0/s1
InChIKeyWWGYGMRJPDVXDL-NRFANRHFSA-N
XLogP3.23
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
CID 29090501
3-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 43990763
5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 43956712
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide
CID 112506893
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide
CID 7497193
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide
CID 7497127
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-methylpropanamide
CID 7497230
3-chloro-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]benzamide
CID 112503169
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 43956751
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 18564930
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide
CID 27420457

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 51629701) is 3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN([C@@H](CNC(=O)c2cccc(Br)c2)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of 3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is WWGYGMRJPDVXDL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29BrN4O/c1-25(2)20-9-7-17(8-10-20)21(27-13-11-26(3)12-14-27)16-24-22(28)18-5-4-6-19(23)15-18/h4-10,15,21H,11-14,16H2,1-3H3,(H,24,28)/t21-/m0/s1.
What are the key properties of 3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 445.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 51629701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).