3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide

C12H22N2O2 — CID 107487411

IUPAC3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide
SMILESCCOCCC(=O)NCCC1=CCNCC1
InChIInChI=1S/C12H22N2O2/c1-2-16-10-6-12(15)14-9-5-11-3-7-13-8-4-11/h3,13H,2,4-10H2,1H3,(H,14,15)
InChIKeyPOLBEPQJLKZOTI-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.84
Rot. Bonds7

About 3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide

3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide (PubChem CID 107487411) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide
PubChem CID107487411
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide
SMILESCCOCCC(=O)NCCC1=CCNCC1
InChIInChI=1S/C12H22N2O2/c1-2-16-10-6-12(15)14-9-5-11-3-7-13-8-4-11/h3,13H,2,4-10H2,1H3,(H,14,15)
InChIKeyPOLBEPQJLKZOTI-UHFFFAOYSA-N
XLogP0.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide?
The IUPAC name of 3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide (CID 107487411) is 3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide.
What is the SMILES notation for 3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide?
The canonical SMILES for 3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide is CCOCCC(=O)NCCC1=CCNCC1.
What is the InChIKey of 3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide?
The InChIKey is POLBEPQJLKZOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-16-10-6-12(15)14-9-5-11-3-7-13-8-4-11/h3,13H,2,4-10H2,1H3,(H,14,15).
What are the key properties of 3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide?
3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide has a molecular weight of 226.32 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide is sourced from PubChem (CID 107487411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).