4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide

C28H32N2O2 — CID 133210076

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C28H32N2O2/c1-4-26(24-13-14-27(32-3)20(2)17-24)29-28(31)23-11-9-21(10-12-23)18-30-16-15-22-7-5-6-8-25(22)19-30/h5-14,17,26H,4,15-16,18-19H2,1-3H3,(H,29,31)
InChIKeyLYSIHNLEWZUBKE-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.44
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide (PubChem CID 133210076) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
PubChem CID133210076
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C28H32N2O2/c1-4-26(24-13-14-27(32-3)20(2)17-24)29-28(31)23-11-9-21(10-12-23)18-30-16-15-22-7-5-6-8-25(22)19-30/h5-14,17,26H,4,15-16,18-19H2,1-3H3,(H,29,31)
InChIKeyLYSIHNLEWZUBKE-UHFFFAOYSA-N
XLogP5.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 92672000
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94014052
4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 94014174
4-iodo-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 100684625
4-methoxy-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133210902
N-[(1S)-1-(3,4-dimethylphenyl)propyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 94014059
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-morpholin-4-ylbenzamide
CID 133161272
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 43904826
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 1360838
4-[(4-chlorophenyl)sulfanylmethyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133235547
N-[1-(3,4-dimethylphenyl)propyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 46766736

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide (CID 133210076) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide is CCC(NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(OC)c(C)c1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide?
The InChIKey is LYSIHNLEWZUBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-4-26(24-13-14-27(32-3)20(2)17-24)29-28(31)23-11-9-21(10-12-23)18-30-16-15-22-7-5-6-8-25(22)19-30/h5-14,17,26H,4,15-16,18-19H2,1-3H3,(H,29,31).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide has a molecular weight of 428.58 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide is sourced from PubChem (CID 133210076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).