N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

C21H26Cl2N3O2+ — CID 8687120

IUPACN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1N1CC[NH+](CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H25Cl2N3O2/c1-15(17-8-7-16(22)13-18(17)23)24-21(27)14-25-9-11-26(12-10-25)19-5-3-4-6-20(19)28-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1
InChIKeyAXYMMIWOBDQYJW-OAHLLOKOSA-O
MW423.36 g/mol
LogP2.58
Rot. Bonds6

About N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8687120) has the molecular formula C21H26Cl2N3O2+ and a molecular weight of 423.36 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8687120
Molecular FormulaC21H26Cl2N3O2+
Molecular Weight423.36 g/mol
Exact Mass422.14
IUPAC NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccccc1N1CC[NH+](CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H25Cl2N3O2/c1-15(17-8-7-16(22)13-18(17)23)24-21(27)14-25-9-11-26(12-10-25)19-5-3-4-6-20(19)28-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1
InChIKeyAXYMMIWOBDQYJW-OAHLLOKOSA-O
XLogP2.58
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687260
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528743
N-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653633
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687242
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8687474
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529056
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8687005
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346067
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687643
N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687635
N-(2,4-difluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2264829
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687326

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8687120) is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1ccccc1N1CC[NH+](CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is AXYMMIWOBDQYJW-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H25Cl2N3O2/c1-15(17-8-7-16(22)13-18(17)23)24-21(27)14-25-9-11-26(12-10-25)19-5-3-4-6-20(19)28-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 423.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8687120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).