2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene

C12H17N3 — CID 156866751

IUPAC2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene
SMILESCC1CN(C2=CC=C=CC=N2)CC(C)N1
InChIInChI=1S/C12H17N3/c1-10-8-15(9-11(2)14-10)12-6-4-3-5-7-13-12/h4-7,10-11,14H,8-9H2,1-2H3
InChIKeyBGQHASFBCTXYLZ-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.31
Rot. Bonds1

About 2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene

2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene (PubChem CID 156866751) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene.

Molecular Properties

Compound Name2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene
PubChem CID156866751
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene
SMILESCC1CN(C2=CC=C=CC=N2)CC(C)N1
InChIInChI=1S/C12H17N3/c1-10-8-15(9-11(2)14-10)12-6-4-3-5-7-13-12/h4-7,10-11,14H,8-9H2,1-2H3
InChIKeyBGQHASFBCTXYLZ-UHFFFAOYSA-N
XLogP1.31
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene?
The IUPAC name of 2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene (CID 156866751) is 2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene.
What is the SMILES notation for 2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene?
The canonical SMILES for 2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene is CC1CN(C2=CC=C=CC=N2)CC(C)N1.
What is the InChIKey of 2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene?
The InChIKey is BGQHASFBCTXYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-10-8-15(9-11(2)14-10)12-6-4-3-5-7-13-12/h4-7,10-11,14H,8-9H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene?
2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene has a molecular weight of 203.29 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperazin-1-yl)-1-azacyclohepta-2,4,5,7-tetraene is sourced from PubChem (CID 156866751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).