2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C14H20Cl2I2N2O — CID 171283908

IUPAC2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@@H](c1cc(I)cc(I)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18I2N2O.2ClH/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(15)9-12(16)14(11)19;;/h2,8-9,13,17,19H,1,3-7H2;2*1H/t13-;;/m0../s1
InChIKeyLTNADPPDPDANAU-GXKRWWSZSA-N
MW557.04 g/mol
LogP3.97
Rot. Bonds4

About 2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171283908) has the molecular formula C14H20Cl2I2N2O and a molecular weight of 557.04 g/mol. Its IUPAC name is 2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171283908
Molecular FormulaC14H20Cl2I2N2O
Molecular Weight557.04 g/mol
Exact Mass555.90
IUPAC Name2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@@H](c1cc(I)cc(I)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18I2N2O.2ClH/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(15)9-12(16)14(11)19;;/h2,8-9,13,17,19H,1,3-7H2;2*1H/t13-;;/m0../s1
InChIKeyLTNADPPDPDANAU-GXKRWWSZSA-N
XLogP3.97
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.04
LogP ≤ 53.97
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171173148
2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309738
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296691
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine
CID 171173178
2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
CID 171287417
2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309737
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298167
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171275319
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285915
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;hydrochloride
CID 171168332

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171283908) is 2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=CC[C@@H](c1cc(I)cc(I)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is LTNADPPDPDANAU-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H18I2N2O.2ClH/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(15)9-12(16)14(11)19;;/h2,8-9,13,17,19H,1,3-7H2;2*1H/t13-;;/m0../s1.
What are the key properties of 2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 557.04 g/mol, XLogP of 3.97, 4 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-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171283908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).