(3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate

C14H16I3NO2 — CID 154609196

IUPAC(3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate
SMILESCCC1(OC(=O)c2cc(I)cc(I)c2I)CCCNC1
InChIInChI=1S/C14H16I3NO2/c1-2-14(4-3-5-18-8-14)20-13(19)10-6-9(15)7-11(16)12(10)17/h6-7,18H,2-5,8H2,1H3
InChIKeyPGCBDBLYRQXQFE-UHFFFAOYSA-N
MW611.00 g/mol
LogP4.19
Rot. Bonds3

About (3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate

(3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate (PubChem CID 154609196) has the molecular formula C14H16I3NO2 and a molecular weight of 611.00 g/mol. Its IUPAC name is (3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name(3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate
PubChem CID154609196
Molecular FormulaC14H16I3NO2
Molecular Weight611.00 g/mol
Exact Mass610.83
IUPAC Name(3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate
SMILESCCC1(OC(=O)c2cc(I)cc(I)c2I)CCCNC1
InChIInChI=1S/C14H16I3NO2/c1-2-14(4-3-5-18-8-14)20-13(19)10-6-9(15)7-11(16)12(10)17/h6-7,18H,2-5,8H2,1H3
InChIKeyPGCBDBLYRQXQFE-UHFFFAOYSA-N
XLogP4.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.00
LogP ≤ 54.19
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 (3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate?
The IUPAC name of (3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate (CID 154609196) is (3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate.
What is the SMILES notation for (3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate?
The canonical SMILES for (3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate is CCC1(OC(=O)c2cc(I)cc(I)c2I)CCCNC1.
What is the InChIKey of (3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate?
The InChIKey is PGCBDBLYRQXQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I3NO2/c1-2-14(4-3-5-18-8-14)20-13(19)10-6-9(15)7-11(16)12(10)17/h6-7,18H,2-5,8H2,1H3.
What are the key properties of (3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate?
(3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate has a molecular weight of 611.00 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylpiperidin-3-yl) 2,3,5-triiodobenzoate is sourced from PubChem (CID 154609196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).