2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol

C12H16I2N2O — CID 171283859

IUPAC2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol
SMILESC[C@@H](c1cc(I)c(O)c(I)c1)N1CCNCC1
InChIInChI=1S/C12H16I2N2O/c1-8(16-4-2-15-3-5-16)9-6-10(13)12(17)11(14)7-9/h6-8,15,17H,2-5H2,1H3/t8-/m0/s1
InChIKeyFCJNJHZLPAKWPT-QMMMGPOBSA-N
MW458.08 g/mol
LogP2.57
Rot. Bonds2

About 2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol

2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol (PubChem CID 171283859) has the molecular formula C12H16I2N2O and a molecular weight of 458.08 g/mol. Its IUPAC name is 2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol
PubChem CID171283859
Molecular FormulaC12H16I2N2O
Molecular Weight458.08 g/mol
Exact Mass457.94
IUPAC Name2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol
SMILESC[C@@H](c1cc(I)c(O)c(I)c1)N1CCNCC1
InChIInChI=1S/C12H16I2N2O/c1-8(16-4-2-15-3-5-16)9-6-10(13)12(17)11(14)7-9/h6-8,15,17H,2-5H2,1H3/t8-/m0/s1
InChIKeyFCJNJHZLPAKWPT-QMMMGPOBSA-N
XLogP2.57
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.08
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-diiodophenyl)ethyl]piperazine
CID 118911318
2,6-diiodo-4-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171296483
4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol
CID 171283871
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol
CID 171173141
2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171167840
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2,6-diiodophenol;dihydrochloride
CID 171283888
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
4-[1-(1,4-diazepan-1-yl)ethyl]phenol
CID 61057495
1-[(1S)-1-phenylethyl]piperazine;dihydrochloride
CID 57383523
3,5-dimethyl-4-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171285559
2-methoxy-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288751
1-[(1S)-1-(3-methylphenyl)ethyl]piperazine
CID 92754613

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol (CID 171283859) is 2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol is C[C@@H](c1cc(I)c(O)c(I)c1)N1CCNCC1.
What is the InChIKey of 2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol?
The InChIKey is FCJNJHZLPAKWPT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16I2N2O/c1-8(16-4-2-15-3-5-16)9-6-10(13)12(17)11(14)7-9/h6-8,15,17H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of 2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol?
2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol has a molecular weight of 458.08 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171283859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).