[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium

C21H29N2O3+ — CID 8818950

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)Cc2cccc(C)c2)cc1OCC
InChIInChI=1S/C21H28N2O3/c1-5-25-19-11-10-18(13-20(19)26-6-2)22-21(24)15-23(4)14-17-9-7-8-16(3)12-17/h7-13H,5-6,14-15H2,1-4H3,(H,22,24)/p+1
InChIKeyWWFQQOJYNUKLOI-UHFFFAOYSA-O
MW357.47 g/mol
LogP2.45
Rot. Bonds9

About [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium

[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium (PubChem CID 8818950) has the molecular formula C21H29N2O3+ and a molecular weight of 357.47 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium
PubChem CID8818950
Molecular FormulaC21H29N2O3+
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)Cc2cccc(C)c2)cc1OCC
InChIInChI=1S/C21H28N2O3/c1-5-25-19-11-10-18(13-20(19)26-6-2)22-21(24)15-23(4)14-17-9-7-8-16(3)12-17/h7-13H,5-6,14-15H2,1-4H3,(H,22,24)/p+1
InChIKeyWWFQQOJYNUKLOI-UHFFFAOYSA-O
XLogP2.45
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9223062
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium
CID 8818719
[2-(tert-butylamino)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8767414
2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8818865
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049865
(2-cyanophenyl)methyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8818931
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 7991330
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 8798352
[2-(2,5-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656813
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9223018
(5-acetyl-2-ethoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588168
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656783

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium (CID 8818950) is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium is CCOc1ccc(NC(=O)C[NH+](C)Cc2cccc(C)c2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium?
The InChIKey is WWFQQOJYNUKLOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O3/c1-5-25-19-11-10-18(13-20(19)26-6-2)22-21(24)15-23(4)14-17-9-7-8-16(3)12-17/h7-13H,5-6,14-15H2,1-4H3,(H,22,24)/p+1.
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium?
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium has a molecular weight of 357.47 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium is sourced from PubChem (CID 8818950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).