4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide

C27H30N2O2 — CID 46776239

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C27H30N2O2/c1-3-31-26-14-12-22(13-15-26)20(2)28-27(30)24-10-8-21(9-11-24)18-29-17-16-23-6-4-5-7-25(23)19-29/h4-15,20H,3,16-19H2,1-2H3,(H,28,30)
InChIKeyFSAVPHWIRKWHAV-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.13
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide (PubChem CID 46776239) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide
PubChem CID46776239
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C27H30N2O2/c1-3-31-26-14-12-22(13-15-26)20(2)28-27(30)24-10-8-21(9-11-24)18-29-17-16-23-6-4-5-7-25(23)19-29/h4-15,20H,3,16-19H2,1-2H3,(H,28,30)
InChIKeyFSAVPHWIRKWHAV-UHFFFAOYSA-N
XLogP5.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide with MolForge

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53279578
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 92672000
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 22193734
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-phenylpropyl]benzamide
CID 92674060
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251
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-(4-phenylbutan-2-yl)benzamide
CID 17200373
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
N-[1-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 53281706
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzamide
CID 880654
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133210076
methyl 4-[1-(4-ethoxyphenyl)ethylcarbamoyl]benzoate
CID 51292630

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide (CID 46776239) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide is CCOc1ccc(C(C)NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide?
The InChIKey is FSAVPHWIRKWHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-3-31-26-14-12-22(13-15-26)20(2)28-27(30)24-10-8-21(9-11-24)18-29-17-16-23-6-4-5-7-25(23)19-29/h4-15,20H,3,16-19H2,1-2H3,(H,28,30).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide has a molecular weight of 414.55 g/mol, XLogP of 5.13, 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-ethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 46776239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).