5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine

C28H31IN4O — CID 144636322

IUPAC5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine
SMILES[H]/N=C1\OC(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CN1Cc1ccc(I)cc1
InChIInChI=1S/C28H31IN4O/c29-25-13-11-22(12-14-25)19-33-21-26(34-28(33)30)20-31-15-17-32(18-16-31)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,26-27,30H,15-21H2/b30-28-
InChIKeyVXYCYBIYMYNNOO-HYOGKJQXSA-N
MW566.49 g/mol
LogP4.83
Rot. Bonds7

About 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine

5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine (PubChem CID 144636322) has the molecular formula C28H31IN4O and a molecular weight of 566.49 g/mol. Its IUPAC name is 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine.

Molecular Properties

Compound Name5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine
PubChem CID144636322
Molecular FormulaC28H31IN4O
Molecular Weight566.49 g/mol
Exact Mass566.15
IUPAC Name5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine
SMILES[H]/N=C1\OC(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CN1Cc1ccc(I)cc1
InChIInChI=1S/C28H31IN4O/c29-25-13-11-22(12-14-25)19-33-21-26(34-28(33)30)20-31-15-17-32(18-16-31)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,26-27,30H,15-21H2/b30-28-
InChIKeyVXYCYBIYMYNNOO-HYOGKJQXSA-N
XLogP4.83
TPSA42.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[(4-Benzhydrylpiperazin-1-yl)methyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidine
CID 90189716

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine?
The IUPAC name of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine (CID 144636322) is 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine.
What is the SMILES notation for 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine?
The canonical SMILES for 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine is [H]/N=C1\OC(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CN1Cc1ccc(I)cc1.
What is the InChIKey of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine?
The InChIKey is VXYCYBIYMYNNOO-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H31IN4O/c29-25-13-11-22(12-14-25)19-33-21-26(34-28(33)30)20-31-15-17-32(18-16-31)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,26-27,30H,15-21H2/b30-28-.
What are the key properties of 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine?
5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine has a molecular weight of 566.49 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzhydrylpiperazin-1-yl)methyl]-3-[(4-iodophenyl)methyl]-1,3-oxazolidin-2-imine is sourced from PubChem (CID 144636322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).