1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine

C14H19IN2O — CID 141379976

IUPAC1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine
SMILESCN1CCN(C2(c3ccc(I)cc3)COC2)CC1
InChIInChI=1S/C14H19IN2O/c1-16-6-8-17(9-7-16)14(10-18-11-14)12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3
InChIKeyGURQLHXTWCPSES-UHFFFAOYSA-N
MW358.22 g/mol
LogP1.76
Rot. Bonds2

About 1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine

1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine (PubChem CID 141379976) has the molecular formula C14H19IN2O and a molecular weight of 358.22 g/mol. Its IUPAC name is 1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine
PubChem CID141379976
Molecular FormulaC14H19IN2O
Molecular Weight358.22 g/mol
Exact Mass358.05
IUPAC Name1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine
SMILESCN1CCN(C2(c3ccc(I)cc3)COC2)CC1
InChIInChI=1S/C14H19IN2O/c1-16-6-8-17(9-7-16)14(10-18-11-14)12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3
InChIKeyGURQLHXTWCPSES-UHFFFAOYSA-N
XLogP1.76
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine?
The IUPAC name of 1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine (CID 141379976) is 1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine?
The canonical SMILES for 1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine is CN1CCN(C2(c3ccc(I)cc3)COC2)CC1.
What is the InChIKey of 1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine?
The InChIKey is GURQLHXTWCPSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O/c1-16-6-8-17(9-7-16)14(10-18-11-14)12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3.
What are the key properties of 1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine?
1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine has a molecular weight of 358.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-iodophenyl)oxetan-3-yl]-4-methylpiperazine is sourced from PubChem (CID 141379976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).