N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide

C21H26BrN3O — CID 8725812

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
SMILESCc1ccccc1N1CCN(CC(=O)N[C@@H](C)c2ccccc2Br)CC1
InChIInChI=1S/C21H26BrN3O/c1-16-7-3-6-10-20(16)25-13-11-24(12-14-25)15-21(26)23-17(2)18-8-4-5-9-19(18)22/h3-10,17H,11-15H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyCLFFKULKPXIDLO-KRWDZBQOSA-N
MW416.36 g/mol
LogP3.76
Rot. Bonds5

About N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide

N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide (PubChem CID 8725812) has the molecular formula C21H26BrN3O and a molecular weight of 416.36 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
PubChem CID8725812
Molecular FormulaC21H26BrN3O
Molecular Weight416.36 g/mol
Exact Mass415.13
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
SMILESCc1ccccc1N1CCN(CC(=O)N[C@@H](C)c2ccccc2Br)CC1
InChIInChI=1S/C21H26BrN3O/c1-16-7-3-6-10-20(16)25-13-11-24(12-14-25)15-21(26)23-17(2)18-8-4-5-9-19(18)22/h3-10,17H,11-15H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyCLFFKULKPXIDLO-KRWDZBQOSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 32720430
N-[1-(4-ethylphenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 18086328
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8726239
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528960
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8528890
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 60512330
N-[(1R)-1-(2-bromophenyl)ethyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 8962709
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
CID 8703505
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8582991
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 40696125
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8704609
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 8582775

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide (CID 8725812) is N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide is Cc1ccccc1N1CCN(CC(=O)N[C@@H](C)c2ccccc2Br)CC1.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The InChIKey is CLFFKULKPXIDLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26BrN3O/c1-16-7-3-6-10-20(16)25-13-11-24(12-14-25)15-21(26)23-17(2)18-8-4-5-9-19(18)22/h3-10,17H,11-15H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide has a molecular weight of 416.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 8725812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).