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

C26H34N2O3 — CID 46058051

IUPACN-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)N(C)CC
InChIInChI=1S/C26H34N2O3/c1-6-23(26(30)27(5)7-2)31-21-14-13-19-15-16-28(25(29)18(3)4)24(22(19)17-21)20-11-9-8-10-12-20/h8-14,17-18,23-24H,6-7,15-16H2,1-5H3
InChIKeyCDTUQDLXCPVFDO-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.45
Rot. Bonds7

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

N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 46058051) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID46058051
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC NameN-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)N(C)CC
InChIInChI=1S/C26H34N2O3/c1-6-23(26(30)27(5)7-2)31-21-14-13-19-15-16-28(25(29)18(3)4)24(22(19)17-21)20-11-9-8-10-12-20/h8-14,17-18,23-24H,6-7,15-16H2,1-5H3
InChIKeyCDTUQDLXCPVFDO-UHFFFAOYSA-N
XLogP4.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334546
(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide
CID 93291829
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93333929
2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 42860626
(2R)-N-[(3-methylphenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335966
(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93291611
(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
N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 42849821
2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 93335968
N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide
CID 42849817
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methylpropanamide
CID 46058197
N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334985

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 46058051) is N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CCC(Oc1ccc2c(c1)C(c1ccccc1)N(C(=O)C(C)C)CC2)C(=O)N(C)CC.
What is the InChIKey of N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is CDTUQDLXCPVFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-6-23(26(30)27(5)7-2)31-21-14-13-19-15-16-28(25(29)18(3)4)24(22(19)17-21)20-11-9-8-10-12-20/h8-14,17-18,23-24H,6-7,15-16H2,1-5H3.
What are the key properties of N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 422.57 g/mol, XLogP of 4.45, 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-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 46058051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).