diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide

C20H31IN2O2 — CID 18528291

IUPACdiethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide
SMILESCCC1(c2ccccc2)CCC(=O)N(CC[N+](C)(CC)CC)C1=O.[I-]
InChIInChI=1S/C20H31N2O2.HI/c1-5-20(17-11-9-8-10-12-17)14-13-18(23)21(19(20)24)15-16-22(4,6-2)7-3;/h8-12H,5-7,13-16H2,1-4H3;1H/q+1;/p-1
InChIKeyHLBPXZQEWSUXEO-UHFFFAOYSA-M
MW458.38 g/mol
LogP-0.03
Rot. Bonds7

About diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide

diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide (PubChem CID 18528291) has the molecular formula C20H31IN2O2 and a molecular weight of 458.38 g/mol. Its IUPAC name is diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide.

Molecular Properties

Compound Namediethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide
PubChem CID18528291
Molecular FormulaC20H31IN2O2
Molecular Weight458.38 g/mol
Exact Mass458.14
IUPAC Namediethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide
SMILESCCC1(c2ccccc2)CCC(=O)N(CC[N+](C)(CC)CC)C1=O.[I-]
InChIInChI=1S/C20H31N2O2.HI/c1-5-20(17-11-9-8-10-12-17)14-13-18(23)21(19(20)24)15-16-22(4,6-2)7-3;/h8-12H,5-7,13-16H2,1-4H3;1H/q+1;/p-1
InChIKeyHLBPXZQEWSUXEO-UHFFFAOYSA-M
XLogP-0.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide?
The IUPAC name of diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide (CID 18528291) is diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide.
What is the SMILES notation for diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide?
The canonical SMILES for diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide is CCC1(c2ccccc2)CCC(=O)N(CC[N+](C)(CC)CC)C1=O.[I-].
What is the InChIKey of diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide?
The InChIKey is HLBPXZQEWSUXEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H31N2O2.HI/c1-5-20(17-11-9-8-10-12-17)14-13-18(23)21(19(20)24)15-16-22(4,6-2)7-3;/h8-12H,5-7,13-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide?
diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide has a molecular weight of 458.38 g/mol, XLogP of -0.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide is sourced from PubChem (CID 18528291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).