4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide

C24H31N3O4 — CID 4893522

IUPAC4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C24H31N3O4/c1-5-27(6-2)24(29)17-7-9-20(10-8-17)25-23(28)16-26-12-11-18-13-21(30-3)22(31-4)14-19(18)15-26/h7-10,13-14H,5-6,11-12,15-16H2,1-4H3,(H,25,28)
InChIKeyIOMIZCIIIVLICK-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.18
Rot. Bonds8

About 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide

4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide (PubChem CID 4893522) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide
PubChem CID4893522
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1
InChIInChI=1S/C24H31N3O4/c1-5-27(6-2)24(29)17-7-9-20(10-8-17)25-23(28)16-26-12-11-18-13-21(30-3)22(31-4)14-19(18)15-26/h7-10,13-14H,5-6,11-12,15-16H2,1-4H3,(H,25,28)
InChIKeyIOMIZCIIIVLICK-UHFFFAOYSA-N
XLogP3.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide with MolForge

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Related Compounds

methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
CID 8760683
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
N-[4-(difluoromethoxy)phenyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760808
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 109031268
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 2439104
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8760829
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyphenyl)acetamide
CID 27197068
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 60585254
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide (CID 4893522) is 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1.
What is the InChIKey of 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is IOMIZCIIIVLICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-5-27(6-2)24(29)17-7-9-20(10-8-17)25-23(28)16-26-12-11-18-13-21(30-3)22(31-4)14-19(18)15-26/h7-10,13-14H,5-6,11-12,15-16H2,1-4H3,(H,25,28).
What are the key properties of 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide?
4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 425.53 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 4893522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).