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

C24H32N3O4+ — CID 8993398

IUPAC3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)C[NH+]2CCc3cc(OCC)c(OCC)cc3C2)c1
InChIInChI=1S/C24H31N3O4/c1-4-25-24(29)18-8-7-9-20(12-18)26-23(28)16-27-11-10-17-13-21(30-5-2)22(31-6-3)14-19(17)15-27/h7-9,12-14H,4-6,10-11,15-16H2,1-3H3,(H,25,29)(H,26,28)/p+1
InChIKeyWTGIZLRCHJYRFD-UHFFFAOYSA-O
MW426.54 g/mol
LogP1.81
Rot. Bonds9

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

3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide (PubChem CID 8993398) has the molecular formula C24H32N3O4+ and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide
PubChem CID8993398
Molecular FormulaC24H32N3O4+
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)C[NH+]2CCc3cc(OCC)c(OCC)cc3C2)c1
InChIInChI=1S/C24H31N3O4/c1-4-25-24(29)18-8-7-9-20(12-18)26-23(28)16-27-11-10-17-13-21(30-5-2)22(31-6-3)14-19(17)15-27/h7-9,12-14H,4-6,10-11,15-16H2,1-3H3,(H,25,29)(H,26,28)/p+1
InChIKeyWTGIZLRCHJYRFD-UHFFFAOYSA-O
XLogP1.81
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide with MolForge

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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-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993052
2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide
CID 8993384
1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134734
3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N-ethylbenzamide
CID 8539003
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8993426
3-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-ethylbenzamide
CID 8561169
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
3-[[2-(2,5-diethoxyanilino)acetyl]amino]-N-ethylbenzamide
CID 41397412
3-[[2-(4-ethoxyanilino)acetyl]amino]-N-ethylbenzamide
CID 54811015
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11935497
3-acetamido-N-ethylbenzamide
CID 17230670

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide?
The IUPAC name of 3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide (CID 8993398) is 3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide.
What is the SMILES notation for 3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide?
The canonical SMILES for 3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide is CCNC(=O)c1cccc(NC(=O)C[NH+]2CCc3cc(OCC)c(OCC)cc3C2)c1.
What is the InChIKey of 3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide?
The InChIKey is WTGIZLRCHJYRFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O4/c1-4-25-24(29)18-8-7-9-20(12-18)26-23(28)16-27-11-10-17-13-21(30-5-2)22(31-6-3)14-19(17)15-27/h7-9,12-14H,4-6,10-11,15-16H2,1-3H3,(H,25,29)(H,26,28)/p+1.
What are the key properties of 3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide?
3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide has a molecular weight of 426.54 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide is sourced from PubChem (CID 8993398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).