N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide

C28H32N2O3 — CID 24718041

IUPACN-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide
SMILESCOc1cc2c(cc1OC)C(C(C)NC(=O)c1ccccc1C)N(Cc1ccccc1)CC2
InChIInChI=1S/C28H32N2O3/c1-19-10-8-9-13-23(19)28(31)29-20(2)27-24-17-26(33-4)25(32-3)16-22(24)14-15-30(27)18-21-11-6-5-7-12-21/h5-13,16-17,20,27H,14-15,18H2,1-4H3,(H,29,31)
InChIKeyBFXDJZYYECIFJB-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.93
Rot. Bonds7

About N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide

N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide (PubChem CID 24718041) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide
PubChem CID24718041
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC NameN-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide
SMILESCOc1cc2c(cc1OC)C(C(C)NC(=O)c1ccccc1C)N(Cc1ccccc1)CC2
InChIInChI=1S/C28H32N2O3/c1-19-10-8-9-13-23(19)28(31)29-20(2)27-24-17-26(33-4)25(32-3)16-22(24)14-15-30(27)18-21-11-6-5-7-12-21/h5-13,16-17,20,27H,14-15,18H2,1-4H3,(H,29,31)
InChIKeyBFXDJZYYECIFJB-UHFFFAOYSA-N
XLogP4.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 24718026
N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-2-methylbenzamide
CID 93149524
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 24718023
N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]acetamide
CID 46144415
1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 93149593
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148349
N-[[(1S)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methylbenzamide
CID 93148348
N-[1-[6,7-dimethoxy-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzamide
CID 42826152
1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 42826179
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)propyl]-2-methylpropanamide
CID 42826954
N-[1-[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]thiophene-2-carboxamide
CID 42826158
N-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-methylbutanamide
CID 93149549

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide?
The IUPAC name of N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide (CID 24718041) is N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide?
The canonical SMILES for N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide is COc1cc2c(cc1OC)C(C(C)NC(=O)c1ccccc1C)N(Cc1ccccc1)CC2.
What is the InChIKey of N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide?
The InChIKey is BFXDJZYYECIFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-19-10-8-9-13-23(19)28(31)29-20(2)27-24-17-26(33-4)25(32-3)16-22(24)14-15-30(27)18-21-11-6-5-7-12-21/h5-13,16-17,20,27H,14-15,18H2,1-4H3,(H,29,31).
What are the key properties of N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide?
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide has a molecular weight of 444.58 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methylbenzamide is sourced from PubChem (CID 24718041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).