[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium

C13H21N2O3+ — CID 2452185

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(NC(=O)C[NH2+]C)cc1OCC
InChIInChI=1S/C13H20N2O3/c1-4-17-11-7-6-10(8-12(11)18-5-2)15-13(16)9-14-3/h6-8,14H,4-5,9H2,1-3H3,(H,15,16)/p+1
InChIKeyBYEPBHRSIJSTCE-UHFFFAOYSA-O
MW253.32 g/mol
LogP0.62
Rot. Bonds7

About [2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium

[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 2452185) has the molecular formula C13H21N2O3+ and a molecular weight of 253.32 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID2452185
Molecular FormulaC13H21N2O3+
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(NC(=O)C[NH2+]C)cc1OCC
InChIInChI=1S/C13H20N2O3/c1-4-17-11-7-6-10(8-12(11)18-5-2)15-13(16)9-14-3/h6-8,14H,4-5,9H2,1-3H3,(H,15,16)/p+1
InChIKeyBYEPBHRSIJSTCE-UHFFFAOYSA-O
XLogP0.62
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide
CID 2452186
5-(3,4-diethoxyanilino)-5-oxopentanoic acid
CID 43396454
2-amino-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 43708125
N-(4-ethoxy-3-methoxyphenyl)-3-oxobutanamide
CID 18072376
2-amino-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 43712593
2-(4-bromoanilino)-N-(3,4-diethoxyphenyl)acetamide
CID 9080322
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
N-(3,4-diethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 7751784
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium (CID 2452185) is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium is CCOc1ccc(NC(=O)C[NH2+]C)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is BYEPBHRSIJSTCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N2O3/c1-4-17-11-7-6-10(8-12(11)18-5-2)15-13(16)9-14-3/h6-8,14H,4-5,9H2,1-3H3,(H,15,16)/p+1.
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium?
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 253.32 g/mol, XLogP of 0.62, 7 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]-methylazanium is sourced from PubChem (CID 2452185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).