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

C25H38N4O2 — CID 8694672

IUPAC2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)CC2)c1C
InChIInChI=1S/C25H38N4O2/c1-19-7-5-10-22(20(19)2)26-24(30)17-27-13-15-28(16-14-27)18-25(31)29-12-6-9-21-8-3-4-11-23(21)29/h5,7,10,21,23H,3-4,6,8-9,11-18H2,1-2H3,(H,26,30)/t21-,23+/m0/s1
InChIKeyKUMRNOKAEKCJDV-JTHBVZDNSA-N
MW426.61 g/mol
LogP3.04
Rot. Bonds5

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

2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 8694672) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID8694672
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)CC2)c1C
InChIInChI=1S/C25H38N4O2/c1-19-7-5-10-22(20(19)2)26-24(30)17-27-13-15-28(16-14-27)18-25(31)29-12-6-9-21-8-3-4-11-23(21)29/h5,7,10,21,23H,3-4,6,8-9,11-18H2,1-2H3,(H,26,30)/t21-,23+/m0/s1
InChIKeyKUMRNOKAEKCJDV-JTHBVZDNSA-N
XLogP3.04
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2,3-dimethylphenyl)-2-[4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8694492
2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 11929445
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 11930966
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923569
N-(2,3-dimethylphenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62546867
N-(2,6-dimethylphenyl)-2-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 51632067
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 55702952
N-(2,3-dimethylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetamide
CID 27859808
N-(2,3-dimethylphenyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963336
N-[1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-4-yl]cyclohexanecarboxamide
CID 3220746
2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 11940393

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 8694672) is 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CN2CCN(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)CC2)c1C.
What is the InChIKey of 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is KUMRNOKAEKCJDV-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-19-7-5-10-22(20(19)2)26-24(30)17-27-13-15-28(16-14-27)18-25(31)29-12-6-9-21-8-3-4-11-23(21)29/h5,7,10,21,23H,3-4,6,8-9,11-18H2,1-2H3,(H,26,30)/t21-,23+/m0/s1.
What are the key properties of 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 426.61 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 8694672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).