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

C22H28N4O3+2 — CID 8721004

IUPACN-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccccc3C#N)CC2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-28-20-8-7-17(13-21(20)29-2)15-25-9-11-26(12-10-25)16-22(27)24-19-6-4-3-5-18(19)14-23/h3-8,13H,9-12,15-16H2,1-2H3,(H,24,27)/p+2
InChIKeyPCRLCUHDBPPUCM-UHFFFAOYSA-P
MW396.49 g/mol
LogP-0.50
Rot. Bonds7

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

N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8721004) has the molecular formula C22H28N4O3+2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8721004
Molecular FormulaC22H28N4O3+2
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccccc3C#N)CC2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-28-20-8-7-17(13-21(20)29-2)15-25-9-11-26(12-10-25)16-22(27)24-19-6-4-3-5-18(19)14-23/h3-8,13H,9-12,15-16H2,1-2H3,(H,24,27)/p+2
InChIKeyPCRLCUHDBPPUCM-UHFFFAOYSA-P
XLogP-0.50
TPSA80.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8721026
N-(2-cyanophenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2657488
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8721048
N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6987599
N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720944
N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8721006
N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9390056
N-(2-cyanophenyl)-2-(2-methoxyphenoxy)acetamide
CID 922260
[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431380

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8721004) is N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccccc3C#N)CC2)cc1OC.
What is the InChIKey of N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PCRLCUHDBPPUCM-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H26N4O3/c1-28-20-8-7-17(13-21(20)29-2)15-25-9-11-26(12-10-25)16-22(27)24-19-6-4-3-5-18(19)14-23/h3-8,13H,9-12,15-16H2,1-2H3,(H,24,27)/p+2.
What are the key properties of N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 396.49 g/mol, XLogP of -0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8721004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).