N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C22H27ClN4O+2 — CID 9398853

IUPACN-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cc(C)c(NC(=O)C[NH+]2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(Cl)c1
InChIInChI=1S/C22H25ClN4O/c1-16-11-17(2)22(20(23)12-16)25-21(28)15-27-9-7-26(8-10-27)14-19-5-3-18(13-24)4-6-19/h3-6,11-12H,7-10,14-15H2,1-2H3,(H,25,28)/p+2
InChIKeyZUHHTDBUTLEDCI-UHFFFAOYSA-P
MW398.94 g/mol
LogP0.75
Rot. Bonds5

About N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9398853) has the molecular formula C22H27ClN4O+2 and a molecular weight of 398.94 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9398853
Molecular FormulaC22H27ClN4O+2
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cc(C)c(NC(=O)C[NH+]2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(Cl)c1
InChIInChI=1S/C22H25ClN4O/c1-16-11-17(2)22(20(23)12-16)25-21(28)15-27-9-7-26(8-10-27)14-19-5-3-18(13-24)4-6-19/h3-6,11-12H,7-10,14-15H2,1-2H3,(H,25,28)/p+2
InChIKeyZUHHTDBUTLEDCI-UHFFFAOYSA-P
XLogP0.75
TPSA61.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 8018276
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8529693
N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9390056
2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 3656753
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587029
N-(2-chloro-4,6-dimethylphenyl)-2-(3-cyanoanilino)acetamide
CID 109008815
N'-(2-chloro-4,6-dimethylphenyl)-N-(2-cyanophenyl)propanediamide
CID 108955380
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 11940218
N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759007
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744737

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9398853) is N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cc(C)c(NC(=O)C[NH+]2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is ZUHHTDBUTLEDCI-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H25ClN4O/c1-16-11-17(2)22(20(23)12-16)25-21(28)15-27-9-7-26(8-10-27)14-19-5-3-18(13-24)4-6-19/h3-6,11-12H,7-10,14-15H2,1-2H3,(H,25,28)/p+2.
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 398.94 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9398853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).