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

C35H38N2O2 — CID 42849821

IUPACN-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1cccc(C)c1)CC2)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C35H38N2O2/c1-4-33(35(38)36(3)24-27-13-7-5-8-14-27)39-31-19-18-29-20-21-37(25-28-15-11-12-26(2)22-28)34(32(29)23-31)30-16-9-6-10-17-30/h5-19,22-23,33-34H,4,20-21,24-25H2,1-3H3
InChIKeyPAHNHPPYGVTANI-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.96
Rot. Bonds9

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

N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 42849821) has the molecular formula C35H38N2O2 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID42849821
Molecular FormulaC35H38N2O2
Molecular Weight518.70 g/mol
Exact Mass518.29
IUPAC NameN-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1cccc(C)c1)CC2)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C35H38N2O2/c1-4-33(35(38)36(3)24-27-13-7-5-8-14-27)39-31-19-18-29-20-21-37(25-28-15-11-12-26(2)22-28)34(32(29)23-31)30-16-9-6-10-17-30/h5-19,22-23,33-34H,4,20-21,24-25H2,1-3H3
InChIKeyPAHNHPPYGVTANI-UHFFFAOYSA-N
XLogP6.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide
CID 42849817
N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46041801
N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849836
(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide
CID 93291829
(2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984884
(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
(2S)-2-[[(1S)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)propanamide
CID 92985371
2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)butanamide
CID 42849819
N-(2-methoxyethyl)-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849833
N-[(4-fluorophenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 46041821
2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 42849811

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 42849821) is N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CCC(Oc1ccc2c(c1)C(c1ccccc1)N(Cc1cccc(C)c1)CC2)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is PAHNHPPYGVTANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O2/c1-4-33(35(38)36(3)24-27-13-7-5-8-14-27)39-31-19-18-29-20-21-37(25-28-15-11-12-26(2)22-28)34(32(29)23-31)30-16-9-6-10-17-30/h5-19,22-23,33-34H,4,20-21,24-25H2,1-3H3.
What are the key properties of N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 518.70 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 42849821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).