[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium

C21H27ClN3O2+ — CID 20801

IUPAC[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium
SMILESCc1cccc(C)c1NC(=O)C[N+](C)(C)CC(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C21H26ClN3O2/c1-14-8-6-9-15(2)20(14)23-18(26)12-25(4,5)13-19(27)24-21-16(3)10-7-11-17(21)22/h6-11H,12-13H2,1-5H3,(H-,23,24,26,27)/p+1
InChIKeyJHLRCBTUHLMNSE-UHFFFAOYSA-O
MW388.92 g/mol
LogP3.92
Rot. Bonds6

About [2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium

[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium (PubChem CID 20801) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is [2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium
PubChem CID20801
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium
SMILESCc1cccc(C)c1NC(=O)C[N+](C)(C)CC(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C21H26ClN3O2/c1-14-8-6-9-15(2)20(14)23-18(26)12-25(4,5)13-19(27)24-21-16(3)10-7-11-17(21)22/h6-11H,12-13H2,1-5H3,(H-,23,24,26,27)/p+1
InChIKeyJHLRCBTUHLMNSE-UHFFFAOYSA-O
XLogP3.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide
CID 138399652
[2-(2,6-dichloroanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 2699964
3-(2,6-dichloroanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035835
N-(2-chloro-6-methylphenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832627
2-[[(2S)-butan-2-yl]amino]-N-(2-chloro-6-methylphenyl)acetamide
CID 124514697
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
2-(4-aminophenyl)-N-(2-chloro-6-methylphenyl)acetamide
CID 66253342
3-amino-N-(2-chloro-6-methylphenyl)butanamide;hydrochloride
CID 12546926
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
N-(2-chloro-6-methylphenyl)-2-[di(propan-2-yl)amino]acetamide;hydrochloride
CID 138402190
2,6-dichloro-N-(2-chloro-6-methylphenyl)benzamide
CID 4548334
6-[(2-chloro-6-methylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 66254491

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium?
The IUPAC name of [2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium (CID 20801) is [2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for [2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium?
The canonical SMILES for [2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium is Cc1cccc(C)c1NC(=O)C[N+](C)(C)CC(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of [2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium?
The InChIKey is JHLRCBTUHLMNSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-14-8-6-9-15(2)20(14)23-18(26)12-25(4,5)13-19(27)24-21-16(3)10-7-11-17(21)22/h6-11H,12-13H2,1-5H3,(H-,23,24,26,27)/p+1.
What are the key properties of [2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium?
[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium has a molecular weight of 388.92 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 20801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).