N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C23H31N2O3+ — CID 8897490

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)C[NH+]2CCc3ccccc3C2)cc1OCC
InChIInChI=1S/C23H30N2O3/c1-3-27-21-10-9-18(15-22(21)28-4-2)11-13-24-23(26)17-25-14-12-19-7-5-6-8-20(19)16-25/h5-10,15H,3-4,11-14,16-17H2,1-2H3,(H,24,26)/p+1
InChIKeyIRZXGBKRLBFEIZ-UHFFFAOYSA-O
MW383.51 g/mol
LogP1.78
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8897490) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8897490
Molecular FormulaC23H31N2O3+
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCCOc1ccc(CCNC(=O)C[NH+]2CCc3ccccc3C2)cc1OCC
InChIInChI=1S/C23H30N2O3/c1-3-27-21-10-9-18(15-22(21)28-4-2)11-13-24-23(26)17-25-14-12-19-7-5-6-8-20(19)16-25/h5-10,15H,3-4,11-14,16-17H2,1-2H3,(H,24,26)/p+1
InChIKeyIRZXGBKRLBFEIZ-UHFFFAOYSA-O
XLogP1.78
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)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-(4-methoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897216
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8993428
2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide
CID 8993384
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
2-chloro-N-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 9474002
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
N-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 46612313
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-phenylphenoxy)acetamide
CID 7919539
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7758203
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethenylurea
CID 108909248
3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948782
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8897490) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is CCOc1ccc(CCNC(=O)C[NH+]2CCc3ccccc3C2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is IRZXGBKRLBFEIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O3/c1-3-27-21-10-9-18(15-22(21)28-4-2)11-13-24-23(26)17-25-14-12-19-7-5-6-8-20(19)16-25/h5-10,15H,3-4,11-14,16-17H2,1-2H3,(H,24,26)/p+1.
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 383.51 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8897490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).