N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C21H27ClFN3O3+2 — CID 8720944

IUPACN-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1OC
InChIInChI=1S/C21H25ClFN3O3/c1-28-19-6-3-15(11-20(19)29-2)13-25-7-9-26(10-8-25)14-21(27)24-16-4-5-18(23)17(22)12-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27)/p+2
InChIKeyHRKKPZWQMCXFBJ-UHFFFAOYSA-P
MW423.92 g/mol
LogP0.42
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8720944) has the molecular formula C21H27ClFN3O3+2 and a molecular weight of 423.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8720944
Molecular FormulaC21H27ClFN3O3+2
Molecular Weight423.92 g/mol
Exact Mass423.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1OC
InChIInChI=1S/C21H25ClFN3O3/c1-28-19-6-3-15(11-20(19)29-2)13-25-7-9-26(10-8-25)14-21(27)24-16-4-5-18(23)17(22)12-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27)/p+2
InChIKeyHRKKPZWQMCXFBJ-UHFFFAOYSA-P
XLogP0.42
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711256
N-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653633
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8721068
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
CID 8721012
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9258599
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8721026
N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8721004
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8721048
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 3703732
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183
N-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 8759873

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8720944) is N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is HRKKPZWQMCXFBJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25ClFN3O3/c1-28-19-6-3-15(11-20(19)29-2)13-25-7-9-26(10-8-25)14-21(27)24-16-4-5-18(23)17(22)12-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27)/p+2.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 423.92 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8720944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).