[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium

C17H27N2O3+ — CID 155693036

IUPAC[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+](C)(C)C
InChIInChI=1S/C17H26N2O3/c1-8-14(19(4,5)6)16(20)18-15-12(3)9-11(2)10-13(15)17(21)22-7/h9-10,14H,8H2,1-7H3/p+1
InChIKeyVZPVZRBYRJALNF-UHFFFAOYSA-O
MW307.41 g/mol
LogP2.51
Rot. Bonds5

About [1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium

[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium (PubChem CID 155693036) has the molecular formula C17H27N2O3+ and a molecular weight of 307.41 g/mol. Its IUPAC name is [1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium
PubChem CID155693036
Molecular FormulaC17H27N2O3+
Molecular Weight307.41 g/mol
Exact Mass307.20
IUPAC Name[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+](C)(C)C
InChIInChI=1S/C17H26N2O3/c1-8-14(19(4,5)6)16(20)18-15-12(3)9-11(2)10-13(15)17(21)22-7/h9-10,14H,8H2,1-7H3/p+1
InChIKeyVZPVZRBYRJALNF-UHFFFAOYSA-O
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium
CID 155693040
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692829
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269686
methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate
CID 155692975
methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate
CID 155115262
methyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3,5-dimethylbenzoate
CID 157440072
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
[1-(4-chloro-2-methoxycarbonyl-6-methylanilino)-1-oxobutan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269688
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692415
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium?
The IUPAC name of [1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium (CID 155693036) is [1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium.
What is the SMILES notation for [1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium?
The canonical SMILES for [1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium is CCC(C(=O)Nc1c(C)cc(C)cc1C(=O)OC)[N+](C)(C)C.
What is the InChIKey of [1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium?
The InChIKey is VZPVZRBYRJALNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O3/c1-8-14(19(4,5)6)16(20)18-15-12(3)9-11(2)10-13(15)17(21)22-7/h9-10,14H,8H2,1-7H3/p+1.
What are the key properties of [1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium?
[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium has a molecular weight of 307.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium is sourced from PubChem (CID 155693036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).