2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

C20H23N4O4+ — CID 2107540

IUPAC2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2
InChIInChI=1S/C20H22N4O4/c1-27-17-7-12-5-6-24(10-13(12)8-18(17)28-2)11-19(25)21-14-3-4-15-16(9-14)23-20(26)22-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,21,25)(H2,22,23,26)/p+1
InChIKeyNBFBLGVEGNMBEV-UHFFFAOYSA-O
MW383.43 g/mol
LogP0.45
Rot. Bonds5

About 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (PubChem CID 2107540) has the molecular formula C20H23N4O4+ and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
PubChem CID2107540
Molecular FormulaC20H23N4O4+
Molecular Weight383.43 g/mol
Exact Mass383.17
IUPAC Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2
InChIInChI=1S/C20H22N4O4/c1-27-17-7-12-5-6-24(10-13(12)8-18(17)28-2)11-19(25)21-14-3-4-15-16(9-14)23-20(26)22-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,21,25)(H2,22,23,26)/p+1
InChIKeyNBFBLGVEGNMBEV-UHFFFAOYSA-O
XLogP0.45
TPSA100.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2086330
N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 7643447
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8760344
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 8760768
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-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760687
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633
4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide
CID 2467877
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-methoxybenzoate
CID 24684694
2-(2,4-dimethoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 17457100

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (CID 2107540) is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The canonical SMILES for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is COc1cc2c(cc1OC)C[NH+](CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The InChIKey is NBFBLGVEGNMBEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O4/c1-27-17-7-12-5-6-24(10-13(12)8-18(17)28-2)11-19(25)21-14-3-4-15-16(9-14)23-20(26)22-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,21,25)(H2,22,23,26)/p+1.
What are the key properties of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide has a molecular weight of 383.43 g/mol, XLogP of 0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is sourced from PubChem (CID 2107540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).