N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

C19H22ClFN3O2+ — CID 8587427

IUPACN-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)Nc3cc(Cl)ccc3F)CC2)cc1
InChIInChI=1S/C19H21ClFN3O2/c1-26-16-5-3-15(4-6-16)24-10-8-23(9-11-24)13-19(25)22-18-12-14(20)2-7-17(18)21/h2-7,12H,8-11,13H2,1H3,(H,22,25)/p+1
InChIKeyREPQONSEDHDWRG-UHFFFAOYSA-O
MW378.86 g/mol
LogP1.83
Rot. Bonds5

About N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8587427) has the molecular formula C19H22ClFN3O2+ and a molecular weight of 378.86 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8587427
Molecular FormulaC19H22ClFN3O2+
Molecular Weight378.86 g/mol
Exact Mass378.14
IUPAC NameN-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)Nc3cc(Cl)ccc3F)CC2)cc1
InChIInChI=1S/C19H21ClFN3O2/c1-26-16-5-3-15(4-6-16)24-10-8-23(9-11-24)13-19(25)22-18-12-14(20)2-7-17(18)21/h2-7,12H,8-11,13H2,1H3,(H,22,25)/p+1
InChIKeyREPQONSEDHDWRG-UHFFFAOYSA-O
XLogP1.83
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655419
N-(4-chloro-2-fluorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592500
N-(2-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7738758
N-(4-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592568
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7939536
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587029
N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587776
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587311
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 2655404
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 2483117
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2062138

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8587427) is N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1ccc(N2CC[NH+](CC(=O)Nc3cc(Cl)ccc3F)CC2)cc1.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is REPQONSEDHDWRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClFN3O2/c1-26-16-5-3-15(4-6-16)24-10-8-23(9-11-24)13-19(25)22-18-12-14(20)2-7-17(18)21/h2-7,12H,8-11,13H2,1H3,(H,22,25)/p+1.
What are the key properties of N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 378.86 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8587427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).