N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide

C21H27BrClN3O2 — CID 138399652

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide
SMILESBr.Cc1cccc(Cl)c1/N=C(\[O-])C[N+](C)(C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H26ClN3O2.BrH/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);1H
InChIKeyRXBYCKQMMVFWAC-UHFFFAOYSA-N
MW468.82 g/mol
LogP3.95
Rot. Bonds6

About N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide

N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide (PubChem CID 138399652) has the molecular formula C21H27BrClN3O2 and a molecular weight of 468.82 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide
PubChem CID138399652
Molecular FormulaC21H27BrClN3O2
Molecular Weight468.82 g/mol
Exact Mass467.10
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide
SMILESBr.Cc1cccc(Cl)c1/N=C(\[O-])C[N+](C)(C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H26ClN3O2.BrH/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);1H
InChIKeyRXBYCKQMMVFWAC-UHFFFAOYSA-N
XLogP3.95
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium
CID 20801
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
[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
2-ditert-butylphosphanyl-N-(2,6-dimethylphenyl)acetamide
CID 23405277
[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 24833235
2-[[(2S)-butan-2-yl]amino]-N-(2-chloro-6-methylphenyl)acetamide
CID 124514697
N-(2-chloro-6-methylphenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832627
3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)propanamide
CID 100593249
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
4-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 2679820

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide (CID 138399652) is N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide is Br.Cc1cccc(Cl)c1/N=C(\[O-])C[N+](C)(C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide?
The InChIKey is RXBYCKQMMVFWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2.BrH/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);1H.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide?
N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide has a molecular weight of 468.82 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazaniumyl]ethanimidate;hydrobromide is sourced from PubChem (CID 138399652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).