2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide

C26H34N2O3 — CID 46057618

IUPAC2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)Oc1ccc2c(c1)C(c1ccc(C)cc1)N(C(=O)CC)CC2
InChIInChI=1S/C26H34N2O3/c1-5-15-27-26(30)23(6-2)31-21-13-12-19-14-16-28(24(29)7-3)25(22(19)17-21)20-10-8-18(4)9-11-20/h8-13,17,23,25H,5-7,14-16H2,1-4H3,(H,27,30)
InChIKeyIBBOWLCBDPSULN-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.56
Rot. Bonds8

About 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide

2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide (PubChem CID 46057618) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
PubChem CID46057618
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)Oc1ccc2c(c1)C(c1ccc(C)cc1)N(C(=O)CC)CC2
InChIInChI=1S/C26H34N2O3/c1-5-15-27-26(30)23(6-2)31-21-13-12-19-14-16-28(24(29)7-3)25(22(19)17-21)20-10-8-18(4)9-11-20/h8-13,17,23,25H,5-7,14-16H2,1-4H3,(H,27,30)
InChIKeyIBBOWLCBDPSULN-UHFFFAOYSA-N
XLogP4.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-ethyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334335
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93334019
(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335504
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
CID 46057666
(2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide
CID 93334296
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylbutanamide
CID 93334355
(2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291486
(2S)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93291725
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]butanamide
CID 46057673
2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46060579
2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 42849811
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide
CID 42859990

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?
The IUPAC name of 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide (CID 46057618) is 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide.
What is the SMILES notation for 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?
The canonical SMILES for 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide is CCCNC(=O)C(CC)Oc1ccc2c(c1)C(c1ccc(C)cc1)N(C(=O)CC)CC2.
What is the InChIKey of 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?
The InChIKey is IBBOWLCBDPSULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-5-15-27-26(30)23(6-2)31-21-13-12-19-14-16-28(24(29)7-3)25(22(19)17-21)20-10-8-18(4)9-11-20/h8-13,17,23,25H,5-7,14-16H2,1-4H3,(H,27,30).
What are the key properties of 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide?
2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide has a molecular weight of 422.57 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide is sourced from PubChem (CID 46057618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).