[2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium

C21H36N3O4+ — CID 8794302

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)NC(C)(C)C)CC(=O)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C21H35N3O4/c1-9-24(13-19(25)22-21(3,4)5)14-20(26)23(6)12-16-11-18(28-8)17(27-7)10-15(16)2/h10-11H,9,12-14H2,1-8H3,(H,22,25)/p+1
InChIKeyIQUOBTGJURRAAH-UHFFFAOYSA-O
MW394.54 g/mol
LogP0.79
Rot. Bonds9

About [2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium

[2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium (PubChem CID 8794302) has the molecular formula C21H36N3O4+ and a molecular weight of 394.54 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium
PubChem CID8794302
Molecular FormulaC21H36N3O4+
Molecular Weight394.54 g/mol
Exact Mass394.27
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)NC(C)(C)C)CC(=O)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C21H35N3O4/c1-9-24(13-19(25)22-21(3,4)5)14-20(26)23(6)12-16-11-18(28-8)17(27-7)10-15(16)2/h10-11H,9,12-14H2,1-8H3,(H,22,25)/p+1
InChIKeyIQUOBTGJURRAAH-UHFFFAOYSA-O
XLogP0.79
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium with MolForge

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Related Compounds

[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8792924
[2-[benzyl(methyl)amino]-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium
CID 8794144
[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914243
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
(3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide
CID 9084962
tert-butyl N-[3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9277344
tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 9277255
2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 8683587
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
N-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 87039821
(5-bromo-2-methoxyphenyl)methyl-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium
CID 8794242
[2-(tert-butylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8796431

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium (CID 8794302) is [2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium is CC[NH+](CC(=O)NC(C)(C)C)CC(=O)N(C)Cc1cc(OC)c(OC)cc1C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium?
The InChIKey is IQUOBTGJURRAAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H35N3O4/c1-9-24(13-19(25)22-21(3,4)5)14-20(26)23(6)12-16-11-18(28-8)17(27-7)10-15(16)2/h10-11H,9,12-14H2,1-8H3,(H,22,25)/p+1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium has a molecular weight of 394.54 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8794302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).