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

C15H22I2N2O — CID 171309737

IUPAC2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol
SMILESCCCC[C@@H](c1cc(I)cc(I)c1O)N1CCNCC1
InChIInChI=1S/C15H22I2N2O/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-11(16)10-13(17)15(12)20/h9-10,14,18,20H,2-8H2,1H3/t14-/m0/s1
InChIKeyZHIHXTVJBAIPSP-AWEZNQCLSA-N
MW500.16 g/mol
LogP3.74
Rot. Bonds5

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

2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol (PubChem CID 171309737) has the molecular formula C15H22I2N2O and a molecular weight of 500.16 g/mol. Its IUPAC name is 2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol.

Molecular Properties

Compound Name2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol
PubChem CID171309737
Molecular FormulaC15H22I2N2O
Molecular Weight500.16 g/mol
Exact Mass499.98
IUPAC Name2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol
SMILESCCCC[C@@H](c1cc(I)cc(I)c1O)N1CCNCC1
InChIInChI=1S/C15H22I2N2O/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-11(16)10-13(17)15(12)20/h9-10,14,18,20H,2-8H2,1H3/t14-/m0/s1
InChIKeyZHIHXTVJBAIPSP-AWEZNQCLSA-N
XLogP3.74
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.16
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309738
2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171173148
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
2,4-dichloro-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171308533
1-[(1R)-1-(2-fluoro-5-iodophenyl)pentyl]piperazine;dihydrochloride
CID 171308457
2-[(1R)-1-piperazin-1-ylpentyl]benzene-1,3,5-triol
CID 171308517
2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171283908
2-methyl-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309515
4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
CID 171308726
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307810
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171168188
5-methyl-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171308211

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol?
The IUPAC name of 2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol (CID 171309737) is 2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol.
What is the SMILES notation for 2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol?
The canonical SMILES for 2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol is CCCC[C@@H](c1cc(I)cc(I)c1O)N1CCNCC1.
What is the InChIKey of 2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol?
The InChIKey is ZHIHXTVJBAIPSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22I2N2O/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-11(16)10-13(17)15(12)20/h9-10,14,18,20H,2-8H2,1H3/t14-/m0/s1.
What are the key properties of 2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol?
2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol has a molecular weight of 500.16 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol is sourced from PubChem (CID 171309737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).