2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide

C20H32N3O4+ — CID 8993384

IUPAC2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CNC(=O)C[NH+]1CCc2cc(OCC)c(OCC)cc2C1
InChIInChI=1S/C20H31N3O4/c1-4-8-21-19(24)12-22-20(25)14-23-9-7-15-10-17(26-5-2)18(27-6-3)11-16(15)13-23/h10-11H,4-9,12-14H2,1-3H3,(H,21,24)(H,22,25)/p+1
InChIKeyNIWKRLAPOPEJIO-UHFFFAOYSA-O
MW378.49 g/mol
LogP0.07
Rot. Bonds10

About 2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide

2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide (PubChem CID 8993384) has the molecular formula C20H32N3O4+ and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide
PubChem CID8993384
Molecular FormulaC20H32N3O4+
Molecular Weight378.49 g/mol
Exact Mass378.24
IUPAC Name2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CNC(=O)C[NH+]1CCc2cc(OCC)c(OCC)cc2C1
InChIInChI=1S/C20H31N3O4/c1-4-8-21-19(24)12-22-20(25)14-23-9-7-15-10-17(26-5-2)18(27-6-3)11-16(15)13-23/h10-11H,4-9,12-14H2,1-3H3,(H,21,24)(H,22,25)/p+1
InChIKeyNIWKRLAPOPEJIO-UHFFFAOYSA-O
XLogP0.07
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide 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-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8993428
N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993052
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8993426
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11935497
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897490
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 8992988
N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8992883
N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993005
3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide
CID 8993398
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993078
(2R)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-ethylpropanamide
CID 8993353

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide (CID 8993384) is 2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide is CCCNC(=O)CNC(=O)C[NH+]1CCc2cc(OCC)c(OCC)cc2C1.
What is the InChIKey of 2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide?
The InChIKey is NIWKRLAPOPEJIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H31N3O4/c1-4-8-21-19(24)12-22-20(25)14-23-9-7-15-10-17(26-5-2)18(27-6-3)11-16(15)13-23/h10-11H,4-9,12-14H2,1-3H3,(H,21,24)(H,22,25)/p+1.
What are the key properties of 2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide?
2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide has a molecular weight of 378.49 g/mol, XLogP of 0.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide is sourced from PubChem (CID 8993384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).