4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine

C13H21N3 — CID 90746711

IUPAC4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine
SMILESCC1C=C/N=C\C(N2CCN(C)CC2)=CC1
InChIInChI=1S/C13H21N3/c1-12-3-4-13(11-14-6-5-12)16-9-7-15(2)8-10-16/h4-6,11-12H,3,7-10H2,1-2H3/b6-5?,13-4?,14-11-
InChIKeySXYIVAVBYXASMZ-ZHCIPITGSA-N
MW219.33 g/mol
LogP1.74
Rot. Bonds1

About 4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine

4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine (PubChem CID 90746711) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine.

Molecular Properties

Compound Name4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine
PubChem CID90746711
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine
SMILESCC1C=C/N=C\C(N2CCN(C)CC2)=CC1
InChIInChI=1S/C13H21N3/c1-12-3-4-13(11-14-6-5-12)16-9-7-15(2)8-10-16/h4-6,11-12H,3,7-10H2,1-2H3/b6-5?,13-4?,14-11-
InChIKeySXYIVAVBYXASMZ-ZHCIPITGSA-N
XLogP1.74
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine
CID 90748469
8-Methyl-8,9-dihydropyrazino[1,2-a]azepine
CID 117656107
(2Z)-2-butylidene-1-ethenyl-5-propan-2-ylpyrazine
CID 168257582
1-(2,3-Dihydropyridin-5-yl)-4-methylpiperazine;2-methylpropane
CID 170605064
1-(2,3-Dihydropyridin-5-yl)-4-methylpiperazine;ethane
CID 170605103
(E)-2-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)pent-2-en-1-imine
CID 172360185
(2Z)-1-ethenyl-4-ethyl-2-(2-methylbutylidene)piperazine
CID 174266283
1-[(Z)-5-methylhex-3-en-3-yl]-2-methylidenepyrazine
CID 165143533
1-(2,3-Dihydropyridin-5-yl)-4-methylpiperazine
CID 170605065

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine?
The IUPAC name of 4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine (CID 90746711) is 4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine.
What is the SMILES notation for 4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine?
The canonical SMILES for 4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine is CC1C=C/N=C\C(N2CCN(C)CC2)=CC1.
What is the InChIKey of 4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine?
The InChIKey is SXYIVAVBYXASMZ-ZHCIPITGSA-N. The full InChI is InChI=1S/C13H21N3/c1-12-3-4-13(11-14-6-5-12)16-9-7-15(2)8-10-16/h4-6,11-12H,3,7-10H2,1-2H3/b6-5?,13-4?,14-11-.
What are the key properties of 4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine?
4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine has a molecular weight of 219.33 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine is sourced from PubChem (CID 90746711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).