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

C20H25BrN3O2+ — CID 8528960

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccccc1Br
InChIInChI=1S/C20H24BrN3O2/c1-15(16-6-2-3-7-17(16)21)22-20(26)14-23-10-12-24(13-11-23)18-8-4-5-9-19(18)25/h2-9,15,25H,10-14H2,1H3,(H,22,26)/p+1/t15-/m0/s1
InChIKeyUMBJOXWJMASBAB-HNNXBMFYSA-O
MW419.34 g/mol
LogP1.74
Rot. Bonds5

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

N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8528960) has the molecular formula C20H25BrN3O2+ and a molecular weight of 419.34 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8528960
Molecular FormulaC20H25BrN3O2+
Molecular Weight419.34 g/mol
Exact Mass418.11
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccccc1Br
InChIInChI=1S/C20H24BrN3O2/c1-15(16-6-2-3-7-17(16)21)22-20(26)14-23-10-12-24(13-11-23)18-8-4-5-9-19(18)25/h2-9,15,25H,10-14H2,1H3,(H,22,26)/p+1/t15-/m0/s1
InChIKeyUMBJOXWJMASBAB-HNNXBMFYSA-O
XLogP1.74
TPSA57.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528743
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529056
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8529566
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 8528949
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8528487
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528792
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687260
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725812
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346548
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8529020

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8528960) is N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is C[C@H](NC(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccccc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is UMBJOXWJMASBAB-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H24BrN3O2/c1-15(16-6-2-3-7-17(16)21)22-20(26)14-23-10-12-24(13-11-23)18-8-4-5-9-19(18)25/h2-9,15,25H,10-14H2,1H3,(H,22,26)/p+1/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 419.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 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-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8528960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).