benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride

C20H27ClN2O — CID 87461534

IUPACbenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride
SMILESCC[N+](C)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H26N2O.ClH/c1-5-22(4,14-18-12-7-6-8-13-18)15-19(23)21-20-16(2)10-9-11-17(20)3;/h6-13H,5,14-15H2,1-4H3;1H
InChIKeyTZEKEOVCVSAVOH-UHFFFAOYSA-N
MW346.90 g/mol
LogP0.91
Rot. Bonds6

About benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride

benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride (PubChem CID 87461534) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride.

Molecular Properties

Compound Namebenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride
PubChem CID87461534
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC Namebenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride
SMILESCC[N+](C)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H26N2O.ClH/c1-5-22(4,14-18-12-7-6-8-13-18)15-19(23)21-20-16(2)10-9-11-17(20)3;/h6-13H,5,14-15H2,1-4H3;1H
InChIKeyTZEKEOVCVSAVOH-UHFFFAOYSA-N
XLogP0.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 15487
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 155694476
bis(2-anilino-2-oxoethyl)-ethyl-methylazanium
CID 123545617
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7676704
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride
CID 21463
[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium
CID 20801
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid
CID 14449100
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide
CID 134249035
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 112997001

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride?
The IUPAC name of benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride (CID 87461534) is benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride.
What is the SMILES notation for benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride?
The canonical SMILES for benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride is CC[N+](C)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride?
The InChIKey is TZEKEOVCVSAVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O.ClH/c1-5-22(4,14-18-12-7-6-8-13-18)15-19(23)21-20-16(2)10-9-11-17(20)3;/h6-13H,5,14-15H2,1-4H3;1H.
What are the key properties of benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride?
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride has a molecular weight of 346.90 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride is sourced from PubChem (CID 87461534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).