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

C21H28ClN3O3+2 — CID 8720958

IUPACN-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C21H26ClN3O3/c1-27-19-7-6-16(12-20(19)28-2)14-24-8-10-25(11-9-24)15-21(26)23-18-5-3-4-17(22)13-18/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,23,26)/p+2
InChIKeyZOIFVOMGSQDYFE-UHFFFAOYSA-P
MW405.93 g/mol
LogP0.28
Rot. Bonds7

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

N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8720958) has the molecular formula C21H28ClN3O3+2 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8720958
Molecular FormulaC21H28ClN3O3+2
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC NameN-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C21H26ClN3O3/c1-27-19-7-6-16(12-20(19)28-2)14-24-8-10-25(11-9-24)15-21(26)23-18-5-3-4-17(22)13-18/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,23,26)/p+2
InChIKeyZOIFVOMGSQDYFE-UHFFFAOYSA-P
XLogP0.28
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720944
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9258599
2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711256
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
CID 8721012
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8721068
N'-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanediamide
CID 108949928
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-(2-ethoxyphenyl)acetamide
CID 8721026
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8721048
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
1-(3-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiourea
CID 9298340

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8720958) is N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3cccc(Cl)c3)CC2)cc1OC.
What is the InChIKey of N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is ZOIFVOMGSQDYFE-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26ClN3O3/c1-27-19-7-6-16(12-20(19)28-2)14-24-8-10-25(11-9-24)15-21(26)23-18-5-3-4-17(22)13-18/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,23,26)/p+2.
What are the key properties of N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 405.93 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8720958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).