[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C24H34N3O3+ — CID 9125919

IUPAC[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H33N3O3/c1-24(2,3)20-10-12-21(13-11-20)30-15-14-26-22(28)17-27(5)16-18-6-8-19(9-7-18)23(29)25-4/h6-13H,14-17H2,1-5H3,(H,25,29)(H,26,28)/p+1
InChIKeyGOEGGXLYIFIZBG-UHFFFAOYSA-O
MW412.55 g/mol
LogP1.55
Rot. Bonds9

About [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9125919) has the molecular formula C24H34N3O3+ and a molecular weight of 412.55 g/mol. Its IUPAC name is [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9125919
Molecular FormulaC24H34N3O3+
Molecular Weight412.55 g/mol
Exact Mass412.26
IUPAC Name[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H33N3O3/c1-24(2,3)20-10-12-21(13-11-20)30-15-14-26-22(28)17-27(5)16-18-6-8-19(9-7-18)23(29)25-4/h6-13H,14-17H2,1-5H3,(H,25,29)(H,26,28)/p+1
InChIKeyGOEGGXLYIFIZBG-UHFFFAOYSA-O
XLogP1.55
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123291
4-(aminomethyl)-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
CID 119271557
4-[[[2-(4-tert-butylphenoxy)acetyl]amino]methyl]-N-methylbenzamide
CID 55575979
N-methyl-4-[2-(methylamino)ethoxy]benzamide
CID 19915722
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 9003143
4-[2-(4-tert-butylphenoxy)ethylsulfamoyl]-N-methylbenzamide
CID 27302594
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 9003233
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 9003305
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925963
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925889
N-[2-(4-tert-butylphenoxy)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24548378
[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003158

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9125919) is [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)CC(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is GOEGGXLYIFIZBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33N3O3/c1-24(2,3)20-10-12-21(13-11-20)30-15-14-26-22(28)17-27(5)16-18-6-8-19(9-7-18)23(29)25-4/h6-13H,14-17H2,1-5H3,(H,25,29)(H,26,28)/p+1.
What are the key properties of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 412.55 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9125919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).