N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C23H28N2O5 — CID 8992902

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)NCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C23H28N2O5/c1-3-27-21-10-17-7-8-25(13-18(17)11-22(21)28-4-2)14-23(26)24-12-16-5-6-19-20(9-16)30-15-29-19/h5-6,9-11H,3-4,7-8,12-15H2,1-2H3,(H,24,26)
InChIKeyRMDIPQOEECPEMY-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.89
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 8992902) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID8992902
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)NCc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C23H28N2O5/c1-3-27-21-10-17-7-8-25(13-18(17)11-22(21)28-4-2)14-23(26)24-12-16-5-6-19-20(9-16)30-15-29-19/h5-6,9-11H,3-4,7-8,12-15H2,1-2H3,(H,24,26)
InChIKeyRMDIPQOEECPEMY-UHFFFAOYSA-N
XLogP2.89
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide with MolForge

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992948
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide
CID 8993026
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 8993451
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-ethoxybenzamide
CID 9314669
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanopiperidin-1-yl)acetamide
CID 171701277
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid
CID 17413436

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 8992902) is N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is CCOc1cc2c(cc1OCC)CN(CC(=O)NCc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is RMDIPQOEECPEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-3-27-21-10-17-7-8-25(13-18(17)11-22(21)28-4-2)14-23(26)24-12-16-5-6-19-20(9-16)30-15-29-19/h5-6,9-11H,3-4,7-8,12-15H2,1-2H3,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 8992902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).