6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine

C11H18IN3 — CID 135163627

IUPAC6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine
SMILESCN1CCNC(C2=NC=C(I)CCC2)C1
InChIInChI=1S/C11H18IN3/c1-15-6-5-13-11(8-15)10-4-2-3-9(12)7-14-10/h7,11,13H,2-6,8H2,1H3
InChIKeyNAVNMOUGJXNWND-UHFFFAOYSA-N
MW319.19 g/mol
LogP1.79
Rot. Bonds1

About 6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine

6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine (PubChem CID 135163627) has the molecular formula C11H18IN3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine
PubChem CID135163627
Molecular FormulaC11H18IN3
Molecular Weight319.19 g/mol
Exact Mass319.05
IUPAC Name6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine
SMILESCN1CCNC(C2=NC=C(I)CCC2)C1
InChIInChI=1S/C11H18IN3/c1-15-6-5-13-11(8-15)10-4-2-3-9(12)7-14-10/h7,11,13H,2-6,8H2,1H3
InChIKeyNAVNMOUGJXNWND-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[(Z)-2-methylpent-1-enyl]-1-(4-methylpiperazin-2-yl)ethanimine
CID 142382887
3-(5-Iodo-3,4-dihydropyridin-2-yl)-1-methylpiperazine
CID 156041995
N-[(Z)-2-methylpent-1-enyl]-1-(4-methylpiperazin-2-yl)ethanimine
CID 142382888

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine?
The IUPAC name of 6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine (CID 135163627) is 6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine.
What is the SMILES notation for 6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine?
The canonical SMILES for 6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine is CN1CCNC(C2=NC=C(I)CCC2)C1.
What is the InChIKey of 6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine?
The InChIKey is NAVNMOUGJXNWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3/c1-15-6-5-13-11(8-15)10-4-2-3-9(12)7-14-10/h7,11,13H,2-6,8H2,1H3.
What are the key properties of 6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine?
6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine has a molecular weight of 319.19 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-(4-methylpiperazin-2-yl)-4,5-dihydro-3H-azepine is sourced from PubChem (CID 135163627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).