[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium

C21H28N3O3+ — CID 24833235

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium
SMILESCc1cccc(C)c1NC(=O)C[N+](C)(C)CCOC(=O)Nc1ccccc1
InChIInChI=1S/C21H27N3O3/c1-16-9-8-10-17(2)20(16)23-19(25)15-24(3,4)13-14-27-21(26)22-18-11-6-5-7-12-18/h5-12H,13-15H2,1-4H3,(H-,22,23,25,26)/p+1
InChIKeyIVAFQQRKEDHJFQ-UHFFFAOYSA-O
MW370.47 g/mol
LogP3.57
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium (PubChem CID 24833235) has the molecular formula C21H28N3O3+ and a molecular weight of 370.47 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium
PubChem CID24833235
Molecular FormulaC21H28N3O3+
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium
SMILESCc1cccc(C)c1NC(=O)C[N+](C)(C)CCOC(=O)Nc1ccccc1
InChIInChI=1S/C21H27N3O3/c1-16-9-8-10-17(2)20(16)23-19(25)15-24(3,4)13-14-27-21(26)22-18-11-6-5-7-12-18/h5-12H,13-15H2,1-4H3,(H-,22,23,25,26)/p+1
InChIKeyIVAFQQRKEDHJFQ-UHFFFAOYSA-O
XLogP3.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-anilino-2-oxoethyl)-(carboxymethyl)-dimethylazanium
CID 12595348
2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium
CID 163438936
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride
CID 87461534
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
3-methylbutyl N-phenylcarbamate
CID 69480810
2-ethoxyethyl N-phenylcarbamate
CID 4101389
octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
CID 130180090

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium (CID 24833235) is [2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium is Cc1cccc(C)c1NC(=O)C[N+](C)(C)CCOC(=O)Nc1ccccc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium?
The InChIKey is IVAFQQRKEDHJFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3/c1-16-9-8-10-17(2)20(16)23-19(25)15-24(3,4)13-14-27-21(26)22-18-11-6-5-7-12-18/h5-12H,13-15H2,1-4H3,(H-,22,23,25,26)/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium has a molecular weight of 370.47 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium is sourced from PubChem (CID 24833235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).