4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol

C14H18I2N2O — CID 171283871

IUPAC4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol
SMILESOc1c(I)cc([C@H](C2CC2)N2CCNCC2)cc1I
InChIInChI=1S/C14H18I2N2O/c15-11-7-10(8-12(16)14(11)19)13(9-1-2-9)18-5-3-17-4-6-18/h7-9,13,17,19H,1-6H2/t13-/m0/s1
InChIKeySLMVTSKVPWIOHQ-ZDUSSCGKSA-N
MW484.12 g/mol
LogP2.96
Rot. Bonds3

About 4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol

4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol (PubChem CID 171283871) has the molecular formula C14H18I2N2O and a molecular weight of 484.12 g/mol. Its IUPAC name is 4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol.

Molecular Properties

Compound Name4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol
PubChem CID171283871
Molecular FormulaC14H18I2N2O
Molecular Weight484.12 g/mol
Exact Mass483.95
IUPAC Name4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol
SMILESOc1c(I)cc([C@H](C2CC2)N2CCNCC2)cc1I
InChIInChI=1S/C14H18I2N2O/c15-11-7-10(8-12(16)14(11)19)13(9-1-2-9)18-5-3-17-4-6-18/h7-9,13,17,19H,1-6H2/t13-/m0/s1
InChIKeySLMVTSKVPWIOHQ-ZDUSSCGKSA-N
XLogP2.96
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.12
LogP ≤ 52.96
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

5-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzene-1,3-diol;dihydrochloride
CID 171286479
4-[(R)-cyclohexyl(piperazin-1-yl)methyl]-2,6-dimethylphenol
CID 171290267
2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171283859
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2,6-diiodophenol;dihydrochloride
CID 171283888
2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272270
2,6-ditert-butyl-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272272
1-[(R)-cyclopentyl-(3,5-dimethylphenyl)methyl]piperazine
CID 171288154
2-bromo-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-ethoxyphenol
CID 171291740
4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenol
CID 171276134
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride
CID 171296536
1-[(R)-cyclopropyl-(4-propan-2-ylphenyl)methyl]piperazine;dihydrochloride
CID 171286878
1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171288222

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol?
The IUPAC name of 4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol (CID 171283871) is 4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol.
What is the SMILES notation for 4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol?
The canonical SMILES for 4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol is Oc1c(I)cc([C@H](C2CC2)N2CCNCC2)cc1I.
What is the InChIKey of 4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol?
The InChIKey is SLMVTSKVPWIOHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18I2N2O/c15-11-7-10(8-12(16)14(11)19)13(9-1-2-9)18-5-3-17-4-6-18/h7-9,13,17,19H,1-6H2/t13-/m0/s1.
What are the key properties of 4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol?
4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol has a molecular weight of 484.12 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2,6-diiodophenol is sourced from PubChem (CID 171283871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).