methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate

C15H20INO2 — CID 125468915

IUPACmethyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(CCI)CC2)cc1
InChIInChI=1S/C15H20INO2/c1-19-15(18)13-2-4-14(5-3-13)17-10-7-12(6-9-16)8-11-17/h2-5,12H,6-11H2,1H3
InChIKeyZPPALJUQEAJODH-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.51
Rot. Bonds4

About methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate

methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate (PubChem CID 125468915) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate
PubChem CID125468915
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Namemethyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(CCI)CC2)cc1
InChIInChI=1S/C15H20INO2/c1-19-15(18)13-2-4-14(5-3-13)17-10-7-12(6-9-16)8-11-17/h2-5,12H,6-11H2,1H3
InChIKeyZPPALJUQEAJODH-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.51
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'}

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Related Compounds

tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
CID 146819041
methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate
CID 177325912
methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
CID 70761890
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
tert-butyl 4-(4-aminopiperidin-1-yl)benzoate
CID 22557720
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
tert-butyl 3-[1-(4-methoxycarbonylphenyl)piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 155212132
methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate
CID 157014897
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
methyl 4-[4-(cyclopentylcarbamoyl)piperazin-1-yl]benzoate
CID 113104537
methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 22492994

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate (CID 125468915) is methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(CCI)CC2)cc1.
What is the InChIKey of methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate?
The InChIKey is ZPPALJUQEAJODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2/c1-19-15(18)13-2-4-14(5-3-13)17-10-7-12(6-9-16)8-11-17/h2-5,12H,6-11H2,1H3.
What are the key properties of methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate?
methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate has a molecular weight of 373.23 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate is sourced from PubChem (CID 125468915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).