1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine

C11H18IN3 — CID 145197882

IUPAC1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine
SMILESCC1C=C(CN2CCNCC2)C=NC1I
InChIInChI=1S/C11H18IN3/c1-9-6-10(7-14-11(9)12)8-15-4-2-13-3-5-15/h6-7,9,11,13H,2-5,8H2,1H3
InChIKeyJDNOHHQZKFQMFT-UHFFFAOYSA-N
MW319.19 g/mol
LogP1.30
Rot. Bonds2

About 1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine

1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine (PubChem CID 145197882) has the molecular formula C11H18IN3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine
PubChem CID145197882
Molecular FormulaC11H18IN3
Molecular Weight319.19 g/mol
Exact Mass319.05
IUPAC Name1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine
SMILESCC1C=C(CN2CCNCC2)C=NC1I
InChIInChI=1S/C11H18IN3/c1-9-6-10(7-14-11(9)12)8-15-4-2-13-3-5-15/h6-7,9,11,13H,2-5,8H2,1H3
InChIKeyJDNOHHQZKFQMFT-UHFFFAOYSA-N
XLogP1.30
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine?
The IUPAC name of 1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine (CID 145197882) is 1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine.
What is the SMILES notation for 1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine?
The canonical SMILES for 1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine is CC1C=C(CN2CCNCC2)C=NC1I.
What is the InChIKey of 1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine?
The InChIKey is JDNOHHQZKFQMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3/c1-9-6-10(7-14-11(9)12)8-15-4-2-13-3-5-15/h6-7,9,11,13H,2-5,8H2,1H3.
What are the key properties of 1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine?
1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine has a molecular weight of 319.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-iodo-3-methyl-2,3-dihydropyridin-5-yl)methyl]piperazine is sourced from PubChem (CID 145197882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).