5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine

C13H21N3 — CID 123161122

IUPAC5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine
SMILESCC1=CC(N2CCN(C)CC2)=C/N=C\CC1
InChIInChI=1S/C13H21N3/c1-12-4-3-5-14-11-13(10-12)16-8-6-15(2)7-9-16/h5,10-11H,3-4,6-9H2,1-2H3/b12-10?,13-11?,14-5-
InChIKeySFYLPERBKSOMMI-ADPJEDTDSA-N
MW219.33 g/mol
LogP1.89
Rot. Bonds1

About 5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine

5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine (PubChem CID 123161122) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine.

Molecular Properties

Compound Name5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine
PubChem CID123161122
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine
SMILESCC1=CC(N2CCN(C)CC2)=C/N=C\CC1
InChIInChI=1S/C13H21N3/c1-12-4-3-5-14-11-13(10-12)16-8-6-15(2)7-9-16/h5,10-11H,3-4,6-9H2,1-2H3/b12-10?,13-11?,14-5-
InChIKeySFYLPERBKSOMMI-ADPJEDTDSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-Dihydropyridin-4-ylmethyl)-4-(2-methylcyclohexa-1,5-dien-1-yl)piperazine
CID 71047436
3,7-Dimethyl-6-(4-pentan-2-ylpiperazin-1-yl)-3,4-dihydroazocine
CID 91515650
1-(3,4-Dihydropyridin-6-ylmethyl)-4-methylpiperazine
CID 122519367
3-ethyl-7-[(4-methylpiperazin-1-yl)methyl]-3H-azepine
CID 126706503
ethane;(2E)-N-methyl-2-(1-methyl-3-methylidenepiperidin-2-ylidene)ethanimine
CID 143610086
(2E)-N-methyl-2-(1-methyl-3-methylidenepiperidin-2-ylidene)ethanimine
CID 143610087
(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 5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine?
The IUPAC name of 5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine (CID 123161122) is 5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine.
What is the SMILES notation for 5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine?
The canonical SMILES for 5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine is CC1=CC(N2CCN(C)CC2)=C/N=C\CC1.
What is the InChIKey of 5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine?
The InChIKey is SFYLPERBKSOMMI-ADPJEDTDSA-N. The full InChI is InChI=1S/C13H21N3/c1-12-4-3-5-14-11-13(10-12)16-8-6-15(2)7-9-16/h5,10-11H,3-4,6-9H2,1-2H3/b12-10?,13-11?,14-5-.
What are the key properties of 5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine?
5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine has a molecular weight of 219.33 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroazocine is sourced from PubChem (CID 123161122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).