2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine

C17H26N2 — CID 13162074

IUPAC2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
SMILESc1ccc(CCN2CCN3CCCCCC3C2)cc1
InChIInChI=1S/C17H26N2/c1-3-7-16(8-4-1)10-12-18-13-14-19-11-6-2-5-9-17(19)15-18/h1,3-4,7-8,17H,2,5-6,9-15H2
InChIKeyPQRYKWDROCLEKP-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.79
Rot. Bonds3

About 2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine

2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine (PubChem CID 13162074) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine.

Molecular Properties

Compound Name2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
PubChem CID13162074
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
SMILESc1ccc(CCN2CCN3CCCCCC3C2)cc1
InChIInChI=1S/C17H26N2/c1-3-7-16(8-4-1)10-12-18-13-14-19-11-6-2-5-9-17(19)15-18/h1,3-4,7-8,17H,2,5-6,9-15H2
InChIKeyPQRYKWDROCLEKP-UHFFFAOYSA-N
XLogP2.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162078
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
2-[2-(4-chlorophenyl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925920
(3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane
CID 97059249
1-cyclopentyl-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 66985098
2-[2-(2-fluorophenyl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930326
1-phenyl-4-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]piperazine
CID 51636134
1-(2-methoxyphenyl)-4-[1-(2-phenylethyl)piperidin-3-yl]piperazine
CID 45237596
N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride
CID 22252291
2-(2-piperidin-1-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 127337010
1-(azetidin-3-yl)-4-(2-phenylethyl)piperazine
CID 66202494
(3R,4R)-1-(2-phenylethyl)-4-piperidin-1-ylpyrrolidin-3-ol
CID 133118132

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
The IUPAC name of 2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine (CID 13162074) is 2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine.
What is the SMILES notation for 2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
The canonical SMILES for 2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine is c1ccc(CCN2CCN3CCCCCC3C2)cc1.
What is the InChIKey of 2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
The InChIKey is PQRYKWDROCLEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-3-7-16(8-4-1)10-12-18-13-14-19-11-6-2-5-9-17(19)15-18/h1,3-4,7-8,17H,2,5-6,9-15H2.
What are the key properties of 2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine has a molecular weight of 258.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine is sourced from PubChem (CID 13162074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).