2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol

C17H20IN3O2 — CID 1378297

IUPAC2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
SMILESCOc1cc(CN2CCN(c3ccccn3)CC2)cc(I)c1O
InChIInChI=1S/C17H20IN3O2/c1-23-15-11-13(10-14(18)17(15)22)12-20-6-8-21(9-7-20)16-4-2-3-5-19-16/h2-5,10-11,22H,6-9,12H2,1H3
InChIKeyUEUNMZPWWAXTGZ-UHFFFAOYSA-N
MW425.27 g/mol
LogP2.72
Rot. Bonds4

About 2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol

2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol (PubChem CID 1378297) has the molecular formula C17H20IN3O2 and a molecular weight of 425.27 g/mol. Its IUPAC name is 2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
PubChem CID1378297
Molecular FormulaC17H20IN3O2
Molecular Weight425.27 g/mol
Exact Mass425.06
IUPAC Name2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
SMILESCOc1cc(CN2CCN(c3ccccn3)CC2)cc(I)c1O
InChIInChI=1S/C17H20IN3O2/c1-23-15-11-13(10-14(18)17(15)22)12-20-6-8-21(9-7-20)16-4-2-3-5-19-16/h2-5,10-11,22H,6-9,12H2,1H3
InChIKeyUEUNMZPWWAXTGZ-UHFFFAOYSA-N
XLogP2.72
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol (CID 1378297) is 2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol is COc1cc(CN2CCN(c3ccccn3)CC2)cc(I)c1O.
What is the InChIKey of 2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is UEUNMZPWWAXTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O2/c1-23-15-11-13(10-14(18)17(15)22)12-20-6-8-21(9-7-20)16-4-2-3-5-19-16/h2-5,10-11,22H,6-9,12H2,1H3.
What are the key properties of 2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?
2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 425.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methoxy-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 1378297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).