2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C12H21NO2 — CID 70639902

IUPAC2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCCOCC(=O)N1CC=C(C(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-4-15-9-12(14)13-7-5-11(6-8-13)10(2)3/h5,10H,4,6-9H2,1-3H3
InChIKeyXOEGPTUJAUXTSL-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.84
Rot. Bonds4

About 2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 70639902) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID70639902
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCCOCC(=O)N1CC=C(C(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-4-15-9-12(14)13-7-5-11(6-8-13)10(2)3/h5,10H,4,6-9H2,1-3H3
InChIKeyXOEGPTUJAUXTSL-UHFFFAOYSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 70639902) is 2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone is CCOCC(=O)N1CC=C(C(C)C)CC1.
What is the InChIKey of 2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is XOEGPTUJAUXTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-15-9-12(14)13-7-5-11(6-8-13)10(2)3/h5,10H,4,6-9H2,1-3H3.
What are the key properties of 2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 211.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 70639902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).