N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide

C23H28N2O4 — CID 108947316

IUPACN-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide
SMILESCCN(Cc1ccccc1)C(=O)CC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C23H28N2O4/c1-4-24(15-17-8-6-5-7-9-17)22(26)14-23(27)25-11-10-18-12-20(28-2)21(29-3)13-19(18)16-25/h5-9,12-13H,4,10-11,14-16H2,1-3H3
InChIKeySVVZODGCYWMLBW-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.03
Rot. Bonds7

About N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide

N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide (PubChem CID 108947316) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide
PubChem CID108947316
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide
SMILESCCN(Cc1ccccc1)C(=O)CC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C23H28N2O4/c1-4-24(15-17-8-6-5-7-9-17)22(26)14-23(27)25-11-10-18-12-20(28-2)21(29-3)13-19(18)16-25/h5-9,12-13H,4,10-11,14-16H2,1-3H3
InChIKeySVVZODGCYWMLBW-UHFFFAOYSA-N
XLogP3.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylpropanamide
CID 109022905
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N,N-dipropylpropanamide
CID 108951388
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea
CID 42710007
1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione
CID 108951395
N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide
CID 108946045
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 45104052
N-benzyl-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108988971
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone
CID 109005439
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 26512469

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide?
The IUPAC name of N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide (CID 108947316) is N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide.
What is the SMILES notation for N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide?
The canonical SMILES for N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide is CCN(Cc1ccccc1)C(=O)CC(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide?
The InChIKey is SVVZODGCYWMLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-24(15-17-8-6-5-7-9-17)22(26)14-23(27)25-11-10-18-12-20(28-2)21(29-3)13-19(18)16-25/h5-9,12-13H,4,10-11,14-16H2,1-3H3.
What are the key properties of N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide?
N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide has a molecular weight of 396.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide is sourced from PubChem (CID 108947316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).