4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine

C12H19N3 — CID 123966950

IUPAC4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine
SMILES[H]/N=C1\C=CCC(N2CCN(C)CC2)C=C1
InChIInChI=1S/C12H19N3/c1-14-7-9-15(10-8-14)12-4-2-3-11(13)5-6-12/h2-3,5-6,12-13H,4,7-10H2,1H3/b13-11+
InChIKeyGNJCAPCDLFRIEE-ACCUITESSA-N
MW205.31 g/mol
LogP1.14
Rot. Bonds1

About 4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine

4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine (PubChem CID 123966950) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine
PubChem CID123966950
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine
SMILES[H]/N=C1\C=CCC(N2CCN(C)CC2)C=C1
InChIInChI=1S/C12H19N3/c1-14-7-9-15(10-8-14)12-4-2-3-11(13)5-6-12/h2-3,5-6,12-13H,4,7-10H2,1H3/b13-11+
InChIKeyGNJCAPCDLFRIEE-ACCUITESSA-N
XLogP1.14
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine (CID 123966950) is 4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine is [H]/N=C1\C=CCC(N2CCN(C)CC2)C=C1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine?
The InChIKey is GNJCAPCDLFRIEE-ACCUITESSA-N. The full InChI is InChI=1S/C12H19N3/c1-14-7-9-15(10-8-14)12-4-2-3-11(13)5-6-12/h2-3,5-6,12-13H,4,7-10H2,1H3/b13-11+.
What are the key properties of 4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine?
4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine has a molecular weight of 205.31 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)cyclohepta-2,6-dien-1-imine is sourced from PubChem (CID 123966950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).