[4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone

C20H22INO2 — CID 71873235

IUPAC[4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone
SMILESCc1cccc(C2(O)CCN(C(=O)c3cccc(I)c3)CC2)c1C
InChIInChI=1S/C20H22INO2/c1-14-5-3-8-18(15(14)2)20(24)9-11-22(12-10-20)19(23)16-6-4-7-17(21)13-16/h3-8,13,24H,9-12H2,1-2H3
InChIKeyTULCBOIYKQEMRX-UHFFFAOYSA-N
MW435.31 g/mol
LogP4.03
Rot. Bonds2

About [4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone

[4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone (PubChem CID 71873235) has the molecular formula C20H22INO2 and a molecular weight of 435.31 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone
PubChem CID71873235
Molecular FormulaC20H22INO2
Molecular Weight435.31 g/mol
Exact Mass435.07
IUPAC Name[4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone
SMILESCc1cccc(C2(O)CCN(C(=O)c3cccc(I)c3)CC2)c1C
InChIInChI=1S/C20H22INO2/c1-14-5-3-8-18(15(14)2)20(24)9-11-22(12-10-20)19(23)16-6-4-7-17(21)13-16/h3-8,13,24H,9-12H2,1-2H3
InChIKeyTULCBOIYKQEMRX-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 54.03
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

(3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone
CID 79036864
[4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(furan-2-yl)methanone
CID 86768608
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 166348204
(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110
1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26240000
(4-hydroxy-4-methylpiperidin-1-yl)-(3-hydroxyphenyl)methanone
CID 81097779
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-phenylmethanone
CID 174762267
(3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9048317
[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 16672954
(3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone
CID 79505899

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone (CID 71873235) is [4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone is Cc1cccc(C2(O)CCN(C(=O)c3cccc(I)c3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone?
The InChIKey is TULCBOIYKQEMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22INO2/c1-14-5-3-8-18(15(14)2)20(24)9-11-22(12-10-20)19(23)16-6-4-7-17(21)13-16/h3-8,13,24H,9-12H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone?
[4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone has a molecular weight of 435.31 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 71873235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).