methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate

C15H20INO3 — CID 165429396

IUPACmethyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(COc2ccccc2I)CC1
InChIInChI=1S/C15H20INO3/c1-19-15(18)10-17-8-6-12(7-9-17)11-20-14-5-3-2-4-13(14)16/h2-5,12H,6-11H2,1H3
InChIKeyBXDIPQYPGBCOKC-UHFFFAOYSA-N
MW389.23 g/mol
LogP2.56
Rot. Bonds5

About methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate

methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate (PubChem CID 165429396) has the molecular formula C15H20INO3 and a molecular weight of 389.23 g/mol. Its IUPAC name is methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate
PubChem CID165429396
Molecular FormulaC15H20INO3
Molecular Weight389.23 g/mol
Exact Mass389.05
IUPAC Namemethyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(COc2ccccc2I)CC1
InChIInChI=1S/C15H20INO3/c1-19-15(18)10-17-8-6-12(7-9-17)11-20-14-5-3-2-4-13(14)16/h2-5,12H,6-11H2,1H3
InChIKeyBXDIPQYPGBCOKC-UHFFFAOYSA-N
XLogP2.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate
CID 165429412
1-(cyclopropylmethoxy)-2-iodobenzene
CID 61400120
methyl 2-[4-(2-methoxyanilino)piperidin-1-yl]acetate
CID 71857529
methyl 4-[(2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110411471
[2-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646664
4-[(2-iodophenoxy)methyl]piperidine;hydrochloride
CID 53409948
(2-iodophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63980357
methyl 2-[[1-[(2-oxo-1H-pyrazin-3-yl)methyl]piperidin-4-yl]methoxy]benzoate
CID 22248539
methyl 2-[2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]acetate
CID 102567692
4-[(2-acetylphenoxy)methyl]piperidine-1-carboxylic acid
CID 68604731
ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate
CID 144936692
1-(2-ethoxyphenyl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 43796226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate (CID 165429396) is methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate is COC(=O)CN1CCC(COc2ccccc2I)CC1.
What is the InChIKey of methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate?
The InChIKey is BXDIPQYPGBCOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO3/c1-19-15(18)10-17-8-6-12(7-9-17)11-20-14-5-3-2-4-13(14)16/h2-5,12H,6-11H2,1H3.
What are the key properties of methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate?
methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate has a molecular weight of 389.23 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 165429396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).