N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide

C25H32N2O3 — CID 93334985

IUPACN-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
SMILESCCN(C)C(=O)COc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)CC(C)C)CC2
InChIInChI=1S/C25H32N2O3/c1-5-26(4)24(29)17-30-21-12-11-19-13-14-27(23(28)15-18(2)3)25(22(19)16-21)20-9-7-6-8-10-20/h6-12,16,18,25H,5,13-15,17H2,1-4H3/t25-/m1/s1
InChIKeySOCDTPRWHARAMM-RUZDIDTESA-N
MW408.54 g/mol
LogP4.06
Rot. Bonds7

About N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide

N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide (PubChem CID 93334985) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
PubChem CID93334985
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
SMILESCCN(C)C(=O)COc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)CC(C)C)CC2
InChIInChI=1S/C25H32N2O3/c1-5-26(4)24(29)17-30-21-12-11-19-13-14-27(23(28)15-18(2)3)25(22(19)16-21)20-9-7-6-8-10-20/h6-12,16,18,25H,5,13-15,17H2,1-4H3/t25-/m1/s1
InChIKeySOCDTPRWHARAMM-RUZDIDTESA-N
XLogP4.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058356
N-(4-fluorophenyl)-2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42859761
N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46057538
N-(2-methylpropyl)-2-[[(1R)-1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93333975
2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058123
(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334992
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methylacetamide
CID 42860568
N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46058051
2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 42860548
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 42860141
(2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334108
(2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335886

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
The IUPAC name of N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide (CID 93334985) is N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide.
What is the SMILES notation for N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
The canonical SMILES for N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide is CCN(C)C(=O)COc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)CC(C)C)CC2.
What is the InChIKey of N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
The InChIKey is SOCDTPRWHARAMM-RUZDIDTESA-N. The full InChI is InChI=1S/C25H32N2O3/c1-5-26(4)24(29)17-30-21-12-11-19-13-14-27(23(28)15-18(2)3)25(22(19)16-21)20-9-7-6-8-10-20/h6-12,16,18,25H,5,13-15,17H2,1-4H3/t25-/m1/s1.
What are the key properties of N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide has a molecular weight of 408.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide is sourced from PubChem (CID 93334985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).