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

C23H30N3O4+ — CID 8993052

IUPACN-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC2
InChIInChI=1S/C23H29N3O4/c1-4-29-21-12-17-10-11-26(14-18(17)13-22(21)30-5-2)15-23(28)25-20-8-6-19(7-9-20)24-16(3)27/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,27)(H,25,28)/p+1
InChIKeyPCHGLDPQTSIXME-UHFFFAOYSA-O
MW412.51 g/mol
LogP2.02
Rot. Bonds8

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

N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8993052) has the molecular formula C23H30N3O4+ and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8993052
Molecular FormulaC23H30N3O4+
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC NameN-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC2
InChIInChI=1S/C23H29N3O4/c1-4-29-21-12-17-10-11-26(14-18(17)13-22(21)30-5-2)15-23(28)25-20-8-6-19(7-9-20)24-16(3)27/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,27)(H,25,28)/p+1
InChIKeyPCHGLDPQTSIXME-UHFFFAOYSA-O
XLogP2.02
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-(4-acetamidophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897342
N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 7643447
2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide
CID 8993384
N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2086330
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11935497
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-[2-(2-fluorophenyl)ethyl]acetamide
CID 8993428
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2107540
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

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8993052) is N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is CCOc1cc2c(cc1OCC)C[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC2.
What is the InChIKey of N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is PCHGLDPQTSIXME-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O4/c1-4-29-21-12-17-10-11-26(14-18(17)13-22(21)30-5-2)15-23(28)25-20-8-6-19(7-9-20)24-16(3)27/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,24,27)(H,25,28)/p+1.
What are the key properties of N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 412.51 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8993052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).