N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide

C12H22N2O2 — CID 71792450

IUPACN-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide
SMILESCCOCC(=O)NCC#CCN(CC)CC
InChIInChI=1S/C12H22N2O2/c1-4-14(5-2)10-8-7-9-13-12(15)11-16-6-3/h4-6,9-11H2,1-3H3,(H,13,15)
InChIKeyQEGLJKBUYJEWSB-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.48
Rot. Bonds7

About N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide

N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide (PubChem CID 71792450) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide
PubChem CID71792450
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC NameN-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide
SMILESCCOCC(=O)NCC#CCN(CC)CC
InChIInChI=1S/C12H22N2O2/c1-4-14(5-2)10-8-7-9-13-12(15)11-16-6-3/h4-6,9-11H2,1-3H3,(H,13,15)
InChIKeyQEGLJKBUYJEWSB-UHFFFAOYSA-N
XLogP0.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide?
The IUPAC name of N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide (CID 71792450) is N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide?
The canonical SMILES for N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide is CCOCC(=O)NCC#CCN(CC)CC.
What is the InChIKey of N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide?
The InChIKey is QEGLJKBUYJEWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-14(5-2)10-8-7-9-13-12(15)11-16-6-3/h4-6,9-11H2,1-3H3,(H,13,15).
What are the key properties of N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide?
N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide has a molecular weight of 226.32 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)but-2-ynyl]-2-ethoxyacetamide is sourced from PubChem (CID 71792450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).