7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine

C15H25N3 — CID 163535125

IUPAC7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine
SMILESCCC1=CCC=C(CN2CCN(C)CC2)C/N=C\1
InChIInChI=1S/C15H25N3/c1-3-14-5-4-6-15(12-16-11-14)13-18-9-7-17(2)8-10-18/h5-6,11H,3-4,7-10,12-13H2,1-2H3/b14-5?,15-6?,16-11-
InChIKeyDWGYQAWHFKXZFI-AJKGNHOZSA-N
MW247.39 g/mol
LogP1.97
Rot. Bonds3

About 7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine

7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine (PubChem CID 163535125) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine.

Molecular Properties

Compound Name7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine
PubChem CID163535125
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine
SMILESCCC1=CCC=C(CN2CCN(C)CC2)C/N=C\1
InChIInChI=1S/C15H25N3/c1-3-14-5-4-6-15(12-16-11-14)13-18-9-7-17(2)8-10-18/h5-6,11H,3-4,7-10,12-13H2,1-2H3/b14-5?,15-6?,16-11-
InChIKeyDWGYQAWHFKXZFI-AJKGNHOZSA-N
XLogP1.97
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine
CID 134406208
(Z)-N-methyl-2-(piperazin-1-ylmethyl)pent-2-en-1-imine
CID 144105550
(Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine
CID 145198155
(Z)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pent-2-en-1-imine;prop-1-yne
CID 145198326
(Z)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pent-2-en-1-imine
CID 145198327

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine?
The IUPAC name of 7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine (CID 163535125) is 7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine.
What is the SMILES notation for 7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine?
The canonical SMILES for 7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine is CCC1=CCC=C(CN2CCN(C)CC2)C/N=C\1.
What is the InChIKey of 7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine?
The InChIKey is DWGYQAWHFKXZFI-AJKGNHOZSA-N. The full InChI is InChI=1S/C15H25N3/c1-3-14-5-4-6-15(12-16-11-14)13-18-9-7-17(2)8-10-18/h5-6,11H,3-4,7-10,12-13H2,1-2H3/b14-5?,15-6?,16-11-.
What are the key properties of 7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine?
7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine has a molecular weight of 247.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine is sourced from PubChem (CID 163535125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).