N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C19H21N2O3+ — CID 6955993

IUPACN-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCc1cc2c(cc1NC(=O)C[NH+]1CCc3ccccc3C1)OCO2
InChIInChI=1S/C19H20N2O3/c1-13-8-17-18(24-12-23-17)9-16(13)20-19(22)11-21-7-6-14-4-2-3-5-15(14)10-21/h2-5,8-9H,6-7,10-12H2,1H3,(H,20,22)/p+1
InChIKeyBORPZWZHZJMBPQ-UHFFFAOYSA-O
MW325.39 g/mol
LogP1.30
Rot. Bonds3

About N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 6955993) has the molecular formula C19H21N2O3+ and a molecular weight of 325.39 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID6955993
Molecular FormulaC19H21N2O3+
Molecular Weight325.39 g/mol
Exact Mass325.15
IUPAC NameN-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCc1cc2c(cc1NC(=O)C[NH+]1CCc3ccccc3C1)OCO2
InChIInChI=1S/C19H20N2O3/c1-13-8-17-18(24-12-23-17)9-16(13)20-19(22)11-21-7-6-14-4-2-3-5-15(14)10-21/h2-5,8-9H,6-7,10-12H2,1H3,(H,20,22)/p+1
InChIKeyBORPZWZHZJMBPQ-UHFFFAOYSA-O
XLogP1.30
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897342
N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897181
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257321
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8725717
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8009037
2-[2,2-dimethylpropyl(methyl)amino]-N-(6-methyl-1,3-benzodioxol-5-yl)acetamide
CID 154766096
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533
N-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897089
N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519842
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 8760768
N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
CID 7292914
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 6955993) is N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is Cc1cc2c(cc1NC(=O)C[NH+]1CCc3ccccc3C1)OCO2.
What is the InChIKey of N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is BORPZWZHZJMBPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N2O3/c1-13-8-17-18(24-12-23-17)9-16(13)20-19(22)11-21-7-6-14-4-2-3-5-15(14)10-21/h2-5,8-9H,6-7,10-12H2,1H3,(H,20,22)/p+1.
What are the key properties of N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 325.39 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 6955993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).