N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C23H29N2O4+ — CID 8992883

IUPACN-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)Nc1cccc(C(C)=O)c1)CC2
InChIInChI=1S/C23H28N2O4/c1-4-28-21-12-18-9-10-25(14-19(18)13-22(21)29-5-2)15-23(27)24-20-8-6-7-17(11-20)16(3)26/h6-8,11-13H,4-5,9-10,14-15H2,1-3H3,(H,24,27)/p+1
InChIKeyMYGIQSPZPKYSPC-UHFFFAOYSA-O
MW397.50 g/mol
LogP2.27
Rot. Bonds8

About N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8992883) has the molecular formula C23H29N2O4+ and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8992883
Molecular FormulaC23H29N2O4+
Molecular Weight397.50 g/mol
Exact Mass397.21
IUPAC NameN-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)Nc1cccc(C(C)=O)c1)CC2
InChIInChI=1S/C23H28N2O4/c1-4-28-21-12-18-9-10-25(14-19(18)13-22(21)29-5-2)15-23(27)24-20-8-6-7-17(11-20)16(3)26/h6-8,11-13H,4-5,9-10,14-15H2,1-3H3,(H,24,27)/p+1
InChIKeyMYGIQSPZPKYSPC-UHFFFAOYSA-O
XLogP2.27
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide
CID 8993398
N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993052
N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993005
2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide
CID 8993384
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11935497
N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7097141
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8993426
N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 7643447
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
[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561869
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
[2-(3-acetylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607199

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8992883) is N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is CCOc1cc2c(cc1OCC)C[NH+](CC(=O)Nc1cccc(C(C)=O)c1)CC2.
What is the InChIKey of N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is MYGIQSPZPKYSPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O4/c1-4-28-21-12-18-9-10-25(14-19(18)13-22(21)29-5-2)15-23(27)24-20-8-6-7-17(11-20)16(3)26/h6-8,11-13H,4-5,9-10,14-15H2,1-3H3,(H,24,27)/p+1.
What are the key properties of N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8992883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).