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

C17H27N2O3+ — CID 8818719

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[NH+](C)CC(=O)Nc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H26N2O3/c1-6-21-15-9-8-14(10-16(15)22-7-2)18-17(20)12-19(5)11-13(3)4/h8-10H,3,6-7,11-12H2,1-2,4-5H3,(H,18,20)/p+1
InChIKeyULXKENGJNZJOBM-UHFFFAOYSA-O
MW307.41 g/mol
LogP1.51
Rot. Bonds9

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

[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium (PubChem CID 8818719) has the molecular formula C17H27N2O3+ and a molecular weight of 307.41 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium
PubChem CID8818719
Molecular FormulaC17H27N2O3+
Molecular Weight307.41 g/mol
Exact Mass307.20
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[NH+](C)CC(=O)Nc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H26N2O3/c1-6-21-15-9-8-14(10-16(15)22-7-2)18-17(20)12-19(5)11-13(3)4/h8-10H,3,6-7,11-12H2,1-2,4-5H3,(H,18,20)/p+1
InChIKeyULXKENGJNZJOBM-UHFFFAOYSA-O
XLogP1.51
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8818865
[2-(tert-butylamino)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8767414
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049865
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9223018
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 7991330
[2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8819024
[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9223062
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium
CID 8818950
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]azanium
CID 8818680
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049982

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium (CID 8818719) is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium is C=C(C)C[NH+](C)CC(=O)Nc1ccc(OCC)c(OCC)c1.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium?
The InChIKey is ULXKENGJNZJOBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O3/c1-6-21-15-9-8-14(10-16(15)22-7-2)18-17(20)12-19(5)11-13(3)4/h8-10H,3,6-7,11-12H2,1-2,4-5H3,(H,18,20)/p+1.
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium?
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium has a molecular weight of 307.41 g/mol, XLogP of 1.51, 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-(2-methylprop-2-enyl)azanium is sourced from PubChem (CID 8818719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).