3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine

C18H31N3 — CID 91515650

IUPAC3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine
SMILESCCCC(C)N1CCN(C2=CCC(C)/C=N\C=C2C)CC1
InChIInChI=1S/C18H31N3/c1-5-6-17(4)20-9-11-21(12-10-20)18-8-7-15(2)13-19-14-16(18)3/h8,13-15,17H,5-7,9-12H2,1-4H3/b16-14?,18-8?,19-13-
InChIKeyCICKAGKAOQJHMF-JHVXJQOKSA-N
MW289.47 g/mol
LogP3.69
Rot. Bonds4

About 3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine

3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine (PubChem CID 91515650) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine.

Molecular Properties

Compound Name3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine
PubChem CID91515650
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine
SMILESCCCC(C)N1CCN(C2=CCC(C)/C=N\C=C2C)CC1
InChIInChI=1S/C18H31N3/c1-5-6-17(4)20-9-11-21(12-10-20)18-8-7-15(2)13-19-14-16(18)3/h8,13-15,17H,5-7,9-12H2,1-4H3/b16-14?,18-8?,19-13-
InChIKeyCICKAGKAOQJHMF-JHVXJQOKSA-N
XLogP3.69
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,9,15,17-Tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,11,13,15,20-octaene
CID 123780342
1-(3,4-Dihydropyridin-4-ylmethyl)-4-(2-methylcyclohexa-1,5-dien-1-yl)piperazine
CID 71047436
5-Methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine
CID 123161122
2-[3,6-Dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine
CID 130320468
ethane;methane;(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine
CID 143637234
N-[(2Z,4Z,6Z)-9-(4-methylpiperazin-1-yl)-3-propan-2-ylnona-2,4,6-trien-4-yl]methanimine
CID 169866378
3-[2-(3-Methylcyclohexa-1,5-dien-1-yl)ethynyl]-6-(1-piperidin-1-ylethenyl)-3,4-dihydropyridine
CID 171074950
(4E)-N,3-dimethyl-N-(2-methylpropyl)-4-[(Z)-pent-2-enylidene]-6-(propylideneamino)cyclohexa-1,5-dien-1-amine
CID 142277357
(7E)-7-[(3Z,5Z)-1-(4-methylpiperidin-1-yl)octa-3,5-dienyl]-3,6-dihydroazocine
CID 143637235
(Z)-4-cyclopropyl-N-methyl-2-[1-(4-methylpiperazin-1-yl)ethenyl]but-2-en-1-imine
CID 145292813

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine?
The IUPAC name of 3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine (CID 91515650) is 3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine.
What is the SMILES notation for 3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine?
The canonical SMILES for 3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine is CCCC(C)N1CCN(C2=CCC(C)/C=N\C=C2C)CC1.
What is the InChIKey of 3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine?
The InChIKey is CICKAGKAOQJHMF-JHVXJQOKSA-N. The full InChI is InChI=1S/C18H31N3/c1-5-6-17(4)20-9-11-21(12-10-20)18-8-7-15(2)13-19-14-16(18)3/h8,13-15,17H,5-7,9-12H2,1-4H3/b16-14?,18-8?,19-13-.
What are the key properties of 3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine?
3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine has a molecular weight of 289.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine is sourced from PubChem (CID 91515650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).