N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide

C22H27N4O4+ — CID 9021440

IUPACN-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cc(C(=O)N2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O4/c1-15-5-4-6-16(2)21(15)23-20(27)14-24-9-11-25(12-10-24)22(28)18-7-8-19(26(29)30)17(3)13-18/h4-8,13H,9-12,14H2,1-3H3,(H,23,27)/p+1
InChIKeyLGGVJPYYIQSSIH-UHFFFAOYSA-O
MW411.48 g/mol
LogP1.50
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9021440) has the molecular formula C22H27N4O4+ and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9021440
Molecular FormulaC22H27N4O4+
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cc(C(=O)N2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O4/c1-15-5-4-6-16(2)21(15)23-20(27)14-24-9-11-25(12-10-24)22(28)18-7-8-19(26(29)30)17(3)13-18/h4-8,13H,9-12,14H2,1-3H3,(H,23,27)/p+1
InChIKeyLGGVJPYYIQSSIH-UHFFFAOYSA-O
XLogP1.50
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021512
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 9223655
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8797010
2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256
N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9021482
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547273
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide (CID 9021440) is N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide is Cc1cc(C(=O)N2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is LGGVJPYYIQSSIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O4/c1-15-5-4-6-16(2)21(15)23-20(27)14-24-9-11-25(12-10-24)22(28)18-7-8-19(26(29)30)17(3)13-18/h4-8,13H,9-12,14H2,1-3H3,(H,23,27)/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 411.48 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9021440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).