N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

C30H36N2O2 — CID 42849836

IUPACN,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
SMILESCCN(CC)C(=O)C(C)Oc1ccc2c(c1)C(c1ccccc1)N(Cc1cccc(C)c1)CC2
InChIInChI=1S/C30H36N2O2/c1-5-31(6-2)30(33)23(4)34-27-16-15-25-17-18-32(21-24-12-10-11-22(3)19-24)29(28(25)20-27)26-13-8-7-9-14-26/h7-16,19-20,23,29H,5-6,17-18,21H2,1-4H3
InChIKeyVTLSMHZVAYYPGB-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.78
Rot. Bonds8

About N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (PubChem CID 42849836) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
PubChem CID42849836
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC NameN,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
SMILESCCN(CC)C(=O)C(C)Oc1ccc2c(c1)C(c1ccccc1)N(Cc1cccc(C)c1)CC2
InChIInChI=1S/C30H36N2O2/c1-5-31(6-2)30(33)23(4)34-27-16-15-25-17-18-32(21-24-12-10-11-22(3)19-24)29(28(25)20-27)26-13-8-7-9-14-26/h7-16,19-20,23,29H,5-6,17-18,21H2,1-4H3
InChIKeyVTLSMHZVAYYPGB-UHFFFAOYSA-N
XLogP5.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(1S)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)propanamide
CID 92985371
(2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984884
N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 42849821
N-(2-methoxyethyl)-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849833
N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46041801
N-[(4-fluorophenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 46041821
(2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92985264
(2R)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92985263
(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92985333
(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92985362
2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)butanamide
CID 42849819
(2R)-N-[(3-methylphenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335966

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The IUPAC name of N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (CID 42849836) is N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.
What is the SMILES notation for N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The canonical SMILES for N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is CCN(CC)C(=O)C(C)Oc1ccc2c(c1)C(c1ccccc1)N(Cc1cccc(C)c1)CC2.
What is the InChIKey of N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The InChIKey is VTLSMHZVAYYPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-5-31(6-2)30(33)23(4)34-27-16-15-25-17-18-32(21-24-12-10-11-22(3)19-24)29(28(25)20-27)26-13-8-7-9-14-26/h7-16,19-20,23,29H,5-6,17-18,21H2,1-4H3.
What are the key properties of N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide has a molecular weight of 456.63 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is sourced from PubChem (CID 42849836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).