2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C55H82B3I2N3O8 — CID 159213619

IUPAC2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(=O)N1CCCCC1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(=O)N1CCCCC1c1ccc(I)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Ic1ccc(C2CCCCN2)cc1
InChIInChI=1S/C19H28BNO3.C13H16INO.C12H24B2O4.C11H14IN/c1-14(22)21-13-7-6-8-17(21)15-9-11-16(12-10-15)20-23-18(2,3)19(4,5)24-20;1-10(16)15-9-3-2-4-13(15)11-5-7-12(14)8-6-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h9-12,17H,6-8,13H2,1-5H3;5-8,13H,2-4,9H2,1H3;1-8H3;4-7,11,13H,1-3,8H2
InChIKeyKQUNLIGRGFABFW-UHFFFAOYSA-N
MW1199.52 g/mol
LogP11.78
Rot. Bonds5

About 2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159213619) has the molecular formula C55H82B3I2N3O8 and a molecular weight of 1199.52 g/mol. Its IUPAC name is 2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159213619
Molecular FormulaC55H82B3I2N3O8
Molecular Weight1199.52 g/mol
Exact Mass1199.45
IUPAC Name2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(=O)N1CCCCC1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(=O)N1CCCCC1c1ccc(I)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Ic1ccc(C2CCCCN2)cc1
InChIInChI=1S/C19H28BNO3.C13H16INO.C12H24B2O4.C11H14IN/c1-14(22)21-13-7-6-8-17(21)15-9-11-16(12-10-15)20-23-18(2,3)19(4,5)24-20;1-10(16)15-9-3-2-4-13(15)11-5-7-12(14)8-6-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h9-12,17H,6-8,13H2,1-5H3;5-8,13H,2-4,9H2,1H3;1-8H3;4-7,11,13H,1-3,8H2
InChIKeyKQUNLIGRGFABFW-UHFFFAOYSA-N
XLogP11.78
TPSA108.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.52
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159213619) is 2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(=O)N1CCCCC1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(=O)N1CCCCC1c1ccc(I)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Ic1ccc(C2CCCCN2)cc1.
What is the InChIKey of 2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is KQUNLIGRGFABFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BNO3.C13H16INO.C12H24B2O4.C11H14IN/c1-14(22)21-13-7-6-8-17(21)15-9-11-16(12-10-15)20-23-18(2,3)19(4,5)24-20;1-10(16)15-9-3-2-4-13(15)11-5-7-12(14)8-6-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h9-12,17H,6-8,13H2,1-5H3;5-8,13H,2-4,9H2,1H3;1-8H3;4-7,11,13H,1-3,8H2.
What are the key properties of 2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1199.52 g/mol, XLogP of 11.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159213619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).