N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C12H18N2O3 — CID 107487530

IUPACN-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(NCCC1=CCNCC1)C1=COCCO1
InChIInChI=1S/C12H18N2O3/c15-12(11-9-16-7-8-17-11)14-6-3-10-1-4-13-5-2-10/h1,9,13H,2-8H2,(H,14,15)
InChIKeyBXOYTGJATLJTHC-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.30
Rot. Bonds4

About N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 107487530) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID107487530
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(NCCC1=CCNCC1)C1=COCCO1
InChIInChI=1S/C12H18N2O3/c15-12(11-9-16-7-8-17-11)14-6-3-10-1-4-13-5-2-10/h1,9,13H,2-8H2,(H,14,15)
InChIKeyBXOYTGJATLJTHC-UHFFFAOYSA-N
XLogP0.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 107487530) is N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(NCCC1=CCNCC1)C1=COCCO1.
What is the InChIKey of N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is BXOYTGJATLJTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-12(11-9-16-7-8-17-11)14-6-3-10-1-4-13-5-2-10/h1,9,13H,2-8H2,(H,14,15).
What are the key properties of N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 238.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 107487530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).