4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol

C20H25IN2O2 — CID 1376471

IUPAC4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(CN2CCN(c3cc(C)ccc3C)CC2)cc(I)c1O
InChIInChI=1S/C20H25IN2O2/c1-14-4-5-15(2)18(10-14)23-8-6-22(7-9-23)13-16-11-17(21)20(24)19(12-16)25-3/h4-5,10-12,24H,6-9,13H2,1-3H3
InChIKeyURYCMUMGCROGCE-UHFFFAOYSA-N
MW452.34 g/mol
LogP3.94
Rot. Bonds4

About 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol

4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol (PubChem CID 1376471) has the molecular formula C20H25IN2O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol
PubChem CID1376471
Molecular FormulaC20H25IN2O2
Molecular Weight452.34 g/mol
Exact Mass452.10
IUPAC Name4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(CN2CCN(c3cc(C)ccc3C)CC2)cc(I)c1O
InChIInChI=1S/C20H25IN2O2/c1-14-4-5-15(2)18(10-14)23-8-6-22(7-9-23)13-16-11-17(21)20(24)19(12-16)25-3/h4-5,10-12,24H,6-9,13H2,1-3H3
InChIKeyURYCMUMGCROGCE-UHFFFAOYSA-N
XLogP3.94
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol?
The IUPAC name of 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol (CID 1376471) is 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol?
The canonical SMILES for 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol is COc1cc(CN2CCN(c3cc(C)ccc3C)CC2)cc(I)c1O.
What is the InChIKey of 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol?
The InChIKey is URYCMUMGCROGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN2O2/c1-14-4-5-15(2)18(10-14)23-8-6-22(7-9-23)13-16-11-17(21)20(24)19(12-16)25-3/h4-5,10-12,24H,6-9,13H2,1-3H3.
What are the key properties of 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol?
4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol has a molecular weight of 452.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 1376471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).