2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine

C11H18IN3 — CID 134405977

IUPAC2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine
SMILESCC1C=C(N2CCNCC2)C=NC(I)C1
InChIInChI=1S/C11H18IN3/c1-9-6-10(8-14-11(12)7-9)15-4-2-13-3-5-15/h6,8-9,11,13H,2-5,7H2,1H3
InChIKeyMTHDMQJRNDLMCN-UHFFFAOYSA-N
MW319.19 g/mol
LogP1.65
Rot. Bonds1

About 2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine

2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine (PubChem CID 134405977) has the molecular formula C11H18IN3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine
PubChem CID134405977
Molecular FormulaC11H18IN3
Molecular Weight319.19 g/mol
Exact Mass319.05
IUPAC Name2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine
SMILESCC1C=C(N2CCNCC2)C=NC(I)C1
InChIInChI=1S/C11H18IN3/c1-9-6-10(8-14-11(12)7-9)15-4-2-13-3-5-15/h6,8-9,11,13H,2-5,7H2,1H3
InChIKeyMTHDMQJRNDLMCN-UHFFFAOYSA-N
XLogP1.65
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 51.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine?
The IUPAC name of 2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine (CID 134405977) is 2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine.
What is the SMILES notation for 2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine?
The canonical SMILES for 2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine is CC1C=C(N2CCNCC2)C=NC(I)C1.
What is the InChIKey of 2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine?
The InChIKey is MTHDMQJRNDLMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3/c1-9-6-10(8-14-11(12)7-9)15-4-2-13-3-5-15/h6,8-9,11,13H,2-5,7H2,1H3.
What are the key properties of 2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine?
2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine has a molecular weight of 319.19 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 134405977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).