6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide

C18H27IN4O — CID 166765068

IUPAC6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide
SMILESCCN1CCC(CN2CCN(c3ccc(C(=O)I)cn3)CC2)CC1
InChIInChI=1S/C18H27IN4O/c1-2-21-7-5-15(6-8-21)14-22-9-11-23(12-10-22)17-4-3-16(13-20-17)18(19)24/h3-4,13,15H,2,5-12,14H2,1H3
InChIKeyLJGKNJBWNRRKFQ-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.51
Rot. Bonds5

About 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide

6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide (PubChem CID 166765068) has the molecular formula C18H27IN4O and a molecular weight of 442.35 g/mol. Its IUPAC name is 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide.

Molecular Properties

Compound Name6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide
PubChem CID166765068
Molecular FormulaC18H27IN4O
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC Name6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide
SMILESCCN1CCC(CN2CCN(c3ccc(C(=O)I)cn3)CC2)CC1
InChIInChI=1S/C18H27IN4O/c1-2-21-7-5-15(6-8-21)14-22-9-11-23(12-10-22)17-4-3-16(13-20-17)18(19)24/h3-4,13,15H,2,5-12,14H2,1H3
InChIKeyLJGKNJBWNRRKFQ-UHFFFAOYSA-N
XLogP2.51
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide?
The IUPAC name of 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide (CID 166765068) is 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide.
What is the SMILES notation for 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide?
The canonical SMILES for 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide is CCN1CCC(CN2CCN(c3ccc(C(=O)I)cn3)CC2)CC1.
What is the InChIKey of 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide?
The InChIKey is LJGKNJBWNRRKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IN4O/c1-2-21-7-5-15(6-8-21)14-22-9-11-23(12-10-22)17-4-3-16(13-20-17)18(19)24/h3-4,13,15H,2,5-12,14H2,1H3.
What are the key properties of 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide?
6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide has a molecular weight of 442.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide is sourced from PubChem (CID 166765068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).