2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one

C13H16INO2 — CID 174798266

IUPAC2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one
SMILESCOc1ccc(CN2CCC(=O)CC2I)cc1
InChIInChI=1S/C13H16INO2/c1-17-12-4-2-10(3-5-12)9-15-7-6-11(16)8-13(15)14/h2-5,13H,6-9H2,1H3
InChIKeyVBSYRHVUOUKHEC-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.62
Rot. Bonds3

About 2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one

2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one (PubChem CID 174798266) has the molecular formula C13H16INO2 and a molecular weight of 345.18 g/mol. Its IUPAC name is 2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one
PubChem CID174798266
Molecular FormulaC13H16INO2
Molecular Weight345.18 g/mol
Exact Mass345.02
IUPAC Name2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one
SMILESCOc1ccc(CN2CCC(=O)CC2I)cc1
InChIInChI=1S/C13H16INO2/c1-17-12-4-2-10(3-5-12)9-15-7-6-11(16)8-13(15)14/h2-5,13H,6-9H2,1H3
InChIKeyVBSYRHVUOUKHEC-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(4-methoxyphenyl)methyl]-4-oxopiperidine-2-carboxylate
CID 70117021
1-[2-(4-methoxyphenyl)ethyl]-2-methylpiperidin-4-one
CID 54975474
1-[(4-methoxyphenyl)methyl]-2,6-dimethylpiperidin-4-one
CID 134307745
2,6-dicyclopropyl-1-[(4-methoxyphenyl)methyl]piperidin-4-one
CID 138678678
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
(3aR,6aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124798377
(3aS,7aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460755
(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70770899
(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine
CID 101363840
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine
CID 102449959
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one?
The IUPAC name of 2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one (CID 174798266) is 2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one.
What is the SMILES notation for 2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one?
The canonical SMILES for 2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one is COc1ccc(CN2CCC(=O)CC2I)cc1.
What is the InChIKey of 2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one?
The InChIKey is VBSYRHVUOUKHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO2/c1-17-12-4-2-10(3-5-12)9-15-7-6-11(16)8-13(15)14/h2-5,13H,6-9H2,1H3.
What are the key properties of 2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one?
2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one has a molecular weight of 345.18 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-[(4-methoxyphenyl)methyl]piperidin-4-one is sourced from PubChem (CID 174798266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).