4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile

C16H19IN2O — CID 5461916

IUPAC4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile
SMILESN#Cc1ccc(OCC2CCN(C/C=C/[123I])CC2)cc1
InChIInChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2/b8-1+/i17-4
InChIKeyQJRRQEZUOGOHQN-KCCIHRIDSA-N
MW378.25 g/mol
LogP3.60
Rot. Bonds5

About 4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile

4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile (PubChem CID 5461916) has the molecular formula C16H19IN2O and a molecular weight of 378.25 g/mol. Its IUPAC name is 4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile.

Molecular Properties

Compound Name4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile
PubChem CID5461916
Molecular FormulaC16H19IN2O
Molecular Weight378.25 g/mol
Exact Mass378.06
IUPAC Name4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile
SMILESN#Cc1ccc(OCC2CCN(C/C=C/[123I])CC2)cc1
InChIInChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2/b8-1+/i17-4
InChIKeyQJRRQEZUOGOHQN-KCCIHRIDSA-N
XLogP3.60
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
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 4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile?
The IUPAC name of 4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile (CID 5461916) is 4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile.
What is the SMILES notation for 4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile?
The canonical SMILES for 4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile is N#Cc1ccc(OCC2CCN(C/C=C/[123I])CC2)cc1.
What is the InChIKey of 4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile?
The InChIKey is QJRRQEZUOGOHQN-KCCIHRIDSA-N. The full InChI is InChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2/b8-1+/i17-4.
What are the key properties of 4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile?
4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile has a molecular weight of 378.25 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(E)-3-(123I)iodoprop-2-enyl]piperidin-4-yl]methoxy](123I)benzonitrile is sourced from PubChem (CID 5461916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).