(4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone

C16H22INO2 — CID 104628553

IUPAC(4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
SMILESCC(C)(C)C1CCN(C(=O)c2ccc(I)c(O)c2)CC1
InChIInChI=1S/C16H22INO2/c1-16(2,3)12-6-8-18(9-7-12)15(20)11-4-5-13(17)14(19)10-11/h4-5,10,12,19H,6-9H2,1-3H3
InChIKeyVVOCKLZYBCBKMC-UHFFFAOYSA-N
MW387.26 g/mol
LogP3.90
Rot. Bonds1

About (4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone

(4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone (PubChem CID 104628553) has the molecular formula C16H22INO2 and a molecular weight of 387.26 g/mol. Its IUPAC name is (4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone.

Molecular Properties

Compound Name(4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
PubChem CID104628553
Molecular FormulaC16H22INO2
Molecular Weight387.26 g/mol
Exact Mass387.07
IUPAC Name(4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
SMILESCC(C)(C)C1CCN(C(=O)c2ccc(I)c(O)c2)CC1
InChIInChI=1S/C16H22INO2/c1-16(2,3)12-6-8-18(9-7-12)15(20)11-4-5-13(17)14(19)10-11/h4-5,10,12,19H,6-9H2,1-3H3
InChIKeyVVOCKLZYBCBKMC-UHFFFAOYSA-N
XLogP3.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-4-iodophenyl)-pyrrolidin-1-ylmethanone
CID 104627285
(3,4-dimethylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 104629925
(3-amino-4-methylphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62091781
(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 104629264
(4-tert-butylpiperidin-1-yl)-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 103998831
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 113434754
(4-amino-3-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 90103540
(4-tert-butylpiperidin-1-yl)-[4-(ethylamino)phenyl]methanone
CID 62179529
(3-hydroxy-4-iodophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 104629244
(4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344264
(2,6-dimethylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 104628294
(4-bromo-2-hydroxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62084706

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone?
The IUPAC name of (4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone (CID 104628553) is (4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone.
What is the SMILES notation for (4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone?
The canonical SMILES for (4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone is CC(C)(C)C1CCN(C(=O)c2ccc(I)c(O)c2)CC1.
What is the InChIKey of (4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone?
The InChIKey is VVOCKLZYBCBKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO2/c1-16(2,3)12-6-8-18(9-7-12)15(20)11-4-5-13(17)14(19)10-11/h4-5,10,12,19H,6-9H2,1-3H3.
What are the key properties of (4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone?
(4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone has a molecular weight of 387.26 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone is sourced from PubChem (CID 104628553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).