N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide

C23H28N2O3 — CID 2860860

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
SMILESCOc1ccc(CNC(=O)C=C2c3ccccc3CC(C)(C)N2C)cc1OC
InChIInChI=1S/C23H28N2O3/c1-23(2)14-17-8-6-7-9-18(17)19(25(23)3)13-22(26)24-15-16-10-11-20(27-4)21(12-16)28-5/h6-13H,14-15H2,1-5H3,(H,24,26)
InChIKeyJCGSMXOLYZHWOP-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.63
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide (PubChem CID 2860860) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
PubChem CID2860860
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
SMILESCOc1ccc(CNC(=O)C=C2c3ccccc3CC(C)(C)N2C)cc1OC
InChIInChI=1S/C23H28N2O3/c1-23(2)14-17-8-6-7-9-18(17)19(25(23)3)13-22(26)24-15-16-10-11-20(27-4)21(12-16)28-5/h6-13H,14-15H2,1-5H3,(H,24,26)
InChIKeyJCGSMXOLYZHWOP-UHFFFAOYSA-N
XLogP3.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 4084988
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55765735
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 38198135
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 2418056
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51305031
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide
CID 57309385
3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 46920479
2-(2,3-dihydroindol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 8704444
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide (CID 2860860) is N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide is COc1ccc(CNC(=O)C=C2c3ccccc3CC(C)(C)N2C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
The InChIKey is JCGSMXOLYZHWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2)14-17-8-6-7-9-18(17)19(25(23)3)13-22(26)24-15-16-10-11-20(27-4)21(12-16)28-5/h6-13H,14-15H2,1-5H3,(H,24,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide has a molecular weight of 380.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide is sourced from PubChem (CID 2860860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).