4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide

C28H32N2O — CID 43904826

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1
InChIInChI=1S/C28H32N2O/c1-21(2)18-27(24-9-4-3-5-10-24)29-28(31)25-14-12-22(13-15-25)19-30-17-16-23-8-6-7-11-26(23)20-30/h3-15,21,27H,16-20H2,1-2H3,(H,29,31)
InChIKeyLGKPNGXMBPOISF-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.76
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide (PubChem CID 43904826) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide
PubChem CID43904826
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide
SMILESCC(C)CC(NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1
InChIInChI=1S/C28H32N2O/c1-21(2)18-27(24-9-4-3-5-10-24)29-28(31)25-14-12-22(13-15-25)19-30-17-16-23-8-6-7-11-26(23)20-30/h3-15,21,27H,16-20H2,1-2H3,(H,29,31)
InChIKeyLGKPNGXMBPOISF-UHFFFAOYSA-N
XLogP5.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-phenylpropyl]benzamide
CID 92674060
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 17200373
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53279578
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide
CID 43886772
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide
CID 46776239
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 92672000
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133210076
4-amino-N-(3-methyl-1-phenylbutyl)benzamide
CID 43707132
N-[(1S)-3-methyl-1-phenylbutyl]-4-(phenylsulfanylmethyl)benzamide
CID 28577439
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 100585501

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide (CID 43904826) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide is CC(C)CC(NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide?
The InChIKey is LGKPNGXMBPOISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O/c1-21(2)18-27(24-9-4-3-5-10-24)29-28(31)25-14-12-22(13-15-25)19-30-17-16-23-8-6-7-11-26(23)20-30/h3-15,21,27H,16-20H2,1-2H3,(H,29,31).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide has a molecular weight of 412.58 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide is sourced from PubChem (CID 43904826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).