2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate

C17H22I3NO2 — CID 154609195

IUPAC2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
SMILESCC1CC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC(C)N1
InChIInChI=1S/C17H22I3NO2/c1-9-5-11(6-10(2)21-9)17(3,4)23-16(22)13-7-12(18)8-14(19)15(13)20/h7-11,21H,5-6H2,1-4H3
InChIKeyXHCVHPWEOIUTHE-UHFFFAOYSA-N
MW653.08 g/mol
LogP5.21
Rot. Bonds3

About 2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate

2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate (PubChem CID 154609195) has the molecular formula C17H22I3NO2 and a molecular weight of 653.08 g/mol. Its IUPAC name is 2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
PubChem CID154609195
Molecular FormulaC17H22I3NO2
Molecular Weight653.08 g/mol
Exact Mass652.88
IUPAC Name2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
SMILESCC1CC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC(C)N1
InChIInChI=1S/C17H22I3NO2/c1-9-5-11(6-10(2)21-9)17(3,4)23-16(22)13-7-12(18)8-14(19)15(13)20/h7-11,21H,5-6H2,1-4H3
InChIKeyXHCVHPWEOIUTHE-UHFFFAOYSA-N
XLogP5.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.08
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The IUPAC name of 2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate (CID 154609195) is 2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate.
What is the SMILES notation for 2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The canonical SMILES for 2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate is CC1CC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC(C)N1.
What is the InChIKey of 2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The InChIKey is XHCVHPWEOIUTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22I3NO2/c1-9-5-11(6-10(2)21-9)17(3,4)23-16(22)13-7-12(18)8-14(19)15(13)20/h7-11,21H,5-6H2,1-4H3.
What are the key properties of 2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate has a molecular weight of 653.08 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate is sourced from PubChem (CID 154609195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).