[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C18H28N3O4+ — CID 8905347

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C18H27N3O4/c1-6-21(11-16(23)20-18(24)25-7-2)10-15(22)19-17-13(4)8-12(3)9-14(17)5/h8-9H,6-7,10-11H2,1-5H3,(H,19,22)(H,20,23,24)/p+1
InChIKeyXGQDOHOYKSSNOE-UHFFFAOYSA-O
MW350.44 g/mol
LogP0.73
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 8905347) has the molecular formula C18H28N3O4+ and a molecular weight of 350.44 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID8905347
Molecular FormulaC18H28N3O4+
Molecular Weight350.44 g/mol
Exact Mass350.21
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C18H27N3O4/c1-6-21(11-16(23)20-18(24)25-7-2)10-15(22)19-17-13(4)8-12(3)9-14(17)5/h8-9H,6-7,10-11H2,1-5H3,(H,19,22)(H,20,23,24)/p+1
InChIKeyXGQDOHOYKSSNOE-UHFFFAOYSA-O
XLogP0.73
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium with MolForge

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8796431
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905153
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905068
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8905305
[2-(4-butylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905371
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8904864
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8799716
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8904824
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9338595
ethyl N-(2,4,6-trimethylphenoxy)carbamate
CID 102307292
N',N'-diethyl-N-(2,4,6-trimethylphenyl)propanediamide
CID 108951084

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 8905347) is [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is CCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is XGQDOHOYKSSNOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O4/c1-6-21(11-16(23)20-18(24)25-7-2)10-15(22)19-17-13(4)8-12(3)9-14(17)5/h8-9H,6-7,10-11H2,1-5H3,(H,19,22)(H,20,23,24)/p+1.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 350.44 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 8905347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).