2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol

C20H22IN3O — CID 52941029

IUPAC2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
SMILESOc1ccc2nc(CN3CCC(Cc4ccc(I)cc4)CC3)[nH]c2c1
InChIInChI=1S/C20H22IN3O/c21-16-3-1-14(2-4-16)11-15-7-9-24(10-8-15)13-20-22-18-6-5-17(25)12-19(18)23-20/h1-6,12,15,25H,7-11,13H2,(H,22,23)
InChIKeySAFXWXOHINAWTK-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.33
Rot. Bonds4

About 2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol

2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol (PubChem CID 52941029) has the molecular formula C20H22IN3O and a molecular weight of 447.32 g/mol. Its IUPAC name is 2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
PubChem CID52941029
Molecular FormulaC20H22IN3O
Molecular Weight447.32 g/mol
Exact Mass447.08
IUPAC Name2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol
SMILESOc1ccc2nc(CN3CCC(Cc4ccc(I)cc4)CC3)[nH]c2c1
InChIInChI=1S/C20H22IN3O/c21-16-3-1-14(2-4-16)11-15-7-9-24(10-8-15)13-20-22-18-6-5-17(25)12-19(18)23-20/h1-6,12,15,25H,7-11,13H2,(H,22,23)
InChIKeySAFXWXOHINAWTK-UHFFFAOYSA-N
XLogP4.33
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol?
The IUPAC name of 2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol (CID 52941029) is 2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol is Oc1ccc2nc(CN3CCC(Cc4ccc(I)cc4)CC3)[nH]c2c1.
What is the InChIKey of 2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol?
The InChIKey is SAFXWXOHINAWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O/c21-16-3-1-14(2-4-16)11-15-7-9-24(10-8-15)13-20-22-18-6-5-17(25)12-19(18)23-20/h1-6,12,15,25H,7-11,13H2,(H,22,23).
What are the key properties of 2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol?
2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol has a molecular weight of 447.32 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-iodophenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol is sourced from PubChem (CID 52941029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).