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

C21H26BrN3O — CID 7384727

IUPAC3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCc1ccc([C@H](CNC(=O)c2cccc(Br)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26BrN3O/c1-16-6-8-17(9-7-16)20(25-12-10-24(2)11-13-25)15-23-21(26)18-4-3-5-19(22)14-18/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyHLNUGIFZXNPIMC-FQEVSTJZSA-N
MW416.36 g/mol
LogP3.48
Rot. Bonds5

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

3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 7384727) has the molecular formula C21H26BrN3O and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID7384727
Molecular FormulaC21H26BrN3O
Molecular Weight416.36 g/mol
Exact Mass415.13
IUPAC Name3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCc1ccc([C@H](CNC(=O)c2cccc(Br)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26BrN3O/c1-16-6-8-17(9-7-16)20(25-12-10-24(2)11-13-25)15-23-21(26)18-4-3-5-19(22)14-18/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyHLNUGIFZXNPIMC-FQEVSTJZSA-N
XLogP3.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 7384727) is 3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is Cc1ccc([C@H](CNC(=O)c2cccc(Br)c2)N2CCN(C)CC2)cc1.
What is the InChIKey of 3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is HLNUGIFZXNPIMC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26BrN3O/c1-16-6-8-17(9-7-16)20(25-12-10-24(2)11-13-25)15-23-21(26)18-4-3-5-19(22)14-18/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)/t20-/m0/s1.
What are the key properties of 3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 416.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 7384727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).