N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

C21H27ClN3O2+ — CID 8687260

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1N1CC[NH+](CC(=O)N[C@@H](C)c2ccccc2Cl)CC1
InChIInChI=1S/C21H26ClN3O2/c1-16(17-7-3-4-8-18(17)22)23-21(26)15-24-11-13-25(14-12-24)19-9-5-6-10-20(19)27-2/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeyMJJHBOQKEDTALB-INIZCTEOSA-O
MW388.92 g/mol
LogP1.93
Rot. Bonds6

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

N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8687260) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8687260
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1N1CC[NH+](CC(=O)N[C@@H](C)c2ccccc2Cl)CC1
InChIInChI=1S/C21H26ClN3O2/c1-16(17-7-3-4-8-18(17)22)23-21(26)15-24-11-13-25(14-12-24)19-9-5-6-10-20(19)27-2/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeyMJJHBOQKEDTALB-INIZCTEOSA-O
XLogP1.93
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687120
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 8591576
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8687474
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687242
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528743
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8687005
N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687635
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687643
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346067
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528960
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
CID 8703505
N-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653633

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8687260) is N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1ccccc1N1CC[NH+](CC(=O)N[C@@H](C)c2ccccc2Cl)CC1.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is MJJHBOQKEDTALB-INIZCTEOSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-16(17-7-3-4-8-18(17)22)23-21(26)15-24-11-13-25(14-12-24)19-9-5-6-10-20(19)27-2/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 388.92 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8687260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).