2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

C25H38N4O2 — CID 8795277

IUPAC2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(CC(=O)N2CC[C@H]3CCCC[C@@H]3C2)CC1
InChIInChI=1S/C25H38N4O2/c1-2-20-7-5-6-10-23(20)26-24(30)18-27-13-15-28(16-14-27)19-25(31)29-12-11-21-8-3-4-9-22(21)17-29/h5-7,10,21-22H,2-4,8-9,11-19H2,1H3,(H,26,30)/t21-,22-/m1/s1
InChIKeyCMSPQXMMVWEEGN-FGZHOGPDSA-N
MW426.61 g/mol
LogP2.84
Rot. Bonds6

About 2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 8795277) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID8795277
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(CC(=O)N2CC[C@H]3CCCC[C@@H]3C2)CC1
InChIInChI=1S/C25H38N4O2/c1-2-20-7-5-6-10-23(20)26-24(30)18-27-13-15-28(16-14-27)19-25(31)29-12-11-21-8-3-4-9-22(21)17-29/h5-7,10,21-22H,2-4,8-9,11-19H2,1H3,(H,26,30)/t21-,22-/m1/s1
InChIKeyCMSPQXMMVWEEGN-FGZHOGPDSA-N
XLogP2.84
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide with MolForge

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Related Compounds

2-[4-(2-cyclohexylacetyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 39762859
2-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022433
N-(2-ethylphenyl)-2-[4-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55410792
2-[4-[2-(4-benzoylpiperidin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 16605926
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 30969143
3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
CID 50970257
N-(2-ethylphenyl)-2-[4-[2-[(2-methylcyclohexyl)amino]acetyl]piperazin-1-yl]acetamide
CID 112796606
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9436502
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773132
N-(2-ethylphenyl)-2-[4-[2-(methylamino)acetyl]piperazin-1-yl]acetamide;hydrochloride
CID 120703347
2-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 78825795

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (CID 8795277) is 2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1CCN(CC(=O)N2CC[C@H]3CCCC[C@@H]3C2)CC1.
What is the InChIKey of 2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is CMSPQXMMVWEEGN-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-2-20-7-5-6-10-23(20)26-24(30)18-27-13-15-28(16-14-27)19-25(31)29-12-11-21-8-3-4-9-22(21)17-29/h5-7,10,21-22H,2-4,8-9,11-19H2,1H3,(H,26,30)/t21-,22-/m1/s1.
What are the key properties of 2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 426.61 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 8795277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).