2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide

C23H31N2O3+ — CID 8992988

IUPAC2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)N[C@H](C)c1ccccc1)CC2
InChIInChI=1S/C23H30N2O3/c1-4-27-21-13-19-11-12-25(15-20(19)14-22(21)28-5-2)16-23(26)24-17(3)18-9-7-6-8-10-18/h6-10,13-14,17H,4-5,11-12,15-16H2,1-3H3,(H,24,26)/p+1/t17-/m1/s1
InChIKeyJXTZSSMSMZLNKQ-QGZVFWFLSA-O
MW383.51 g/mol
LogP2.30
Rot. Bonds8

About 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide

2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 8992988) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide
PubChem CID8992988
Molecular FormulaC23H31N2O3+
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Name2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)N[C@H](C)c1ccccc1)CC2
InChIInChI=1S/C23H30N2O3/c1-4-27-21-13-19-11-12-25(15-20(19)14-22(21)28-5-2)16-23(26)24-17(3)18-9-7-6-8-10-18/h6-10,13-14,17H,4-5,11-12,15-16H2,1-3H3,(H,24,26)/p+1/t17-/m1/s1
InChIKeyJXTZSSMSMZLNKQ-QGZVFWFLSA-O
XLogP2.30
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Related Compounds

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8786586
N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993052
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897051
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8993428
2-(2-ethoxyphenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 731794
N-(3,4-diethoxyphenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 7910523
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897490
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519876
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519880
3,4-diethoxy-N-(1-phenylethyl)benzamide
CID 3369950
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-triethoxybenzoate
CID 7860421
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide (CID 8992988) is 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide is CCOc1cc2c(cc1OCC)C[NH+](CC(=O)N[C@H](C)c1ccccc1)CC2.
What is the InChIKey of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is JXTZSSMSMZLNKQ-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H30N2O3/c1-4-27-21-13-19-11-12-25(15-20(19)14-22(21)28-5-2)16-23(26)24-17(3)18-9-7-6-8-10-18/h6-10,13-14,17H,4-5,11-12,15-16H2,1-3H3,(H,24,26)/p+1/t17-/m1/s1.
What are the key properties of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide?
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 383.51 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 8992988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).