2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride

C17H26Cl2I2N2O — CID 171296536

IUPAC2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride
SMILESCl.Cl.Oc1c(I)cc(I)cc1[C@@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24I2N2O.2ClH/c18-13-10-14(17(22)15(19)11-13)16(12-4-2-1-3-5-12)21-8-6-20-7-9-21;;/h10-12,16,20,22H,1-9H2;2*1H/t16-;;/m1../s1
InChIKeyIGOLIDZSEXLGFJ-GGMCWBHBSA-N
MW599.12 g/mol
LogP4.97
Rot. Bonds3

About 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride

2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride (PubChem CID 171296536) has the molecular formula C17H26Cl2I2N2O and a molecular weight of 599.12 g/mol. Its IUPAC name is 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride
PubChem CID171296536
Molecular FormulaC17H26Cl2I2N2O
Molecular Weight599.12 g/mol
Exact Mass597.95
IUPAC Name2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride
SMILESCl.Cl.Oc1c(I)cc(I)cc1[C@@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24I2N2O.2ClH/c18-13-10-14(17(22)15(19)11-13)16(12-4-2-1-3-5-12)21-8-6-20-7-9-21;;/h10-12,16,20,22H,1-9H2;2*1H/t16-;;/m1../s1
InChIKeyIGOLIDZSEXLGFJ-GGMCWBHBSA-N
XLogP4.97
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.12
LogP ≤ 54.97
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'}

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Related Compounds

1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride
CID 171284076
2,4-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171284821
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
CID 171274179
1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride
CID 171181497
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride
CID 171301895
4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol
CID 171283871
2-amino-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300852
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol;hydrochloride
CID 171168246
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
CID 171286806
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride?
The IUPAC name of 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride (CID 171296536) is 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride.
What is the SMILES notation for 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride?
The canonical SMILES for 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride is Cl.Cl.Oc1c(I)cc(I)cc1[C@@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride?
The InChIKey is IGOLIDZSEXLGFJ-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H24I2N2O.2ClH/c18-13-10-14(17(22)15(19)11-13)16(12-4-2-1-3-5-12)21-8-6-20-7-9-21;;/h10-12,16,20,22H,1-9H2;2*1H/t16-;;/m1../s1.
What are the key properties of 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride?
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride has a molecular weight of 599.12 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride is sourced from PubChem (CID 171296536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).