2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine

C16H27N3 — CID 90748469

IUPAC2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine
SMILESCC1C=CC=NC(N2CCN(C(C)(C)C)CC2)=CC1
InChIInChI=1S/C16H27N3/c1-14-6-5-9-17-15(8-7-14)18-10-12-19(13-11-18)16(2,3)4/h5-6,8-9,14H,7,10-13H2,1-4H3
InChIKeyIUBRSGVSSNKCIB-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.91
Rot. Bonds1

About 2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine

2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine (PubChem CID 90748469) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine
PubChem CID90748469
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine
SMILESCC1C=CC=NC(N2CCN(C(C)(C)C)CC2)=CC1
InChIInChI=1S/C16H27N3/c1-14-6-5-9-17-15(8-7-14)18-10-12-19(13-11-18)16(2,3)4/h5-6,8-9,14H,7,10-13H2,1-4H3
InChIKeyIUBRSGVSSNKCIB-UHFFFAOYSA-N
XLogP2.91
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-7-(4-methylpiperazin-1-yl)-4,5-dihydroazocine
CID 90746711
1-Tert-butyl-4-(3-methyl-2,3-dihydropyridin-2-yl)piperazine
CID 90871964
3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine
CID 156866807

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine (CID 90748469) is 2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine is CC1C=CC=NC(N2CCN(C(C)(C)C)CC2)=CC1.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine?
The InChIKey is IUBRSGVSSNKCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-14-6-5-9-17-15(8-7-14)18-10-12-19(13-11-18)16(2,3)4/h5-6,8-9,14H,7,10-13H2,1-4H3.
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine?
2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine has a molecular weight of 261.41 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-5-methyl-4,5-dihydroazocine is sourced from PubChem (CID 90748469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).