1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine

C14H19IN2O — CID 121246925

IUPAC1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine
SMILESIc1ccc(N2CCN(CC3COC3)CC2)cc1
InChIInChI=1S/C14H19IN2O/c15-13-1-3-14(4-2-13)17-7-5-16(6-8-17)9-12-10-18-11-12/h1-4,12H,5-11H2
InChIKeyUHCGDDIKOJTEEV-UHFFFAOYSA-N
MW358.22 g/mol
LogP2.06
Rot. Bonds3

About 1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine

1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine (PubChem CID 121246925) has the molecular formula C14H19IN2O and a molecular weight of 358.22 g/mol. Its IUPAC name is 1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine
PubChem CID121246925
Molecular FormulaC14H19IN2O
Molecular Weight358.22 g/mol
Exact Mass358.05
IUPAC Name1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine
SMILESIc1ccc(N2CCN(CC3COC3)CC2)cc1
InChIInChI=1S/C14H19IN2O/c15-13-1-3-14(4-2-13)17-7-5-16(6-8-17)9-12-10-18-11-12/h1-4,12H,5-11H2
InChIKeyUHCGDDIKOJTEEV-UHFFFAOYSA-N
XLogP2.06
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.06
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-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine?
The IUPAC name of 1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine (CID 121246925) is 1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine.
What is the SMILES notation for 1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine?
The canonical SMILES for 1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine is Ic1ccc(N2CCN(CC3COC3)CC2)cc1.
What is the InChIKey of 1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine?
The InChIKey is UHCGDDIKOJTEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O/c15-13-1-3-14(4-2-13)17-7-5-16(6-8-17)9-12-10-18-11-12/h1-4,12H,5-11H2.
What are the key properties of 1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine?
1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine has a molecular weight of 358.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-4-(oxetan-3-ylmethyl)piperazine is sourced from PubChem (CID 121246925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).