2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide

C29H32N2O2 — CID 74061422

IUPAC2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide
SMILESCCC1c2cc(O)ccc2CCN1Cc1ccccc1C(=O)NCCC=Cc1ccccc1
InChIInChI=1S/C29H32N2O2/c1-2-28-27-20-25(32)16-15-23(27)17-19-31(28)21-24-13-6-7-14-26(24)29(33)30-18-9-8-12-22-10-4-3-5-11-22/h3-8,10-16,20,28,32H,2,9,17-19,21H2,1H3,(H,30,33)
InChIKeyHASAXEVMNAVMPZ-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.73
Rot. Bonds8

About 2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide

2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide (PubChem CID 74061422) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide.

Molecular Properties

Compound Name2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide
PubChem CID74061422
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide
SMILESCCC1c2cc(O)ccc2CCN1Cc1ccccc1C(=O)NCCC=Cc1ccccc1
InChIInChI=1S/C29H32N2O2/c1-2-28-27-20-25(32)16-15-23(27)17-19-31(28)21-24-13-6-7-14-26(24)29(33)30-18-9-8-12-22-10-4-3-5-11-22/h3-8,10-16,20,28,32H,2,9,17-19,21H2,1H3,(H,30,33)
InChIKeyHASAXEVMNAVMPZ-UHFFFAOYSA-N
XLogP5.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(2E,3Z)-3-(2-cyclobutylethylidene)-2-ethylidene-7-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
CID 142933372
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-(4-phenylbut-3-enyl)benzamide
CID 74061424
2-[(8-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
CID 23544253
2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
CID 23544196
(E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine
CID 142933380
N-[(E)-4-phenylbut-3-enyl]pentanamide
CID 110667590
[(E)-4-phenylbut-3-enyl]carbamic acid
CID 22018485
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 97317221
N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 23544301
2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide
CID 23544141
2-oxo-N-[(E)-4-phenylbut-3-enyl]chromene-3-carboxamide
CID 110667582
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92984350

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide?
The IUPAC name of 2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide (CID 74061422) is 2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide.
What is the SMILES notation for 2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide?
The canonical SMILES for 2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide is CCC1c2cc(O)ccc2CCN1Cc1ccccc1C(=O)NCCC=Cc1ccccc1.
What is the InChIKey of 2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide?
The InChIKey is HASAXEVMNAVMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-2-28-27-20-25(32)16-15-23(27)17-19-31(28)21-24-13-6-7-14-26(24)29(33)30-18-9-8-12-22-10-4-3-5-11-22/h3-8,10-16,20,28,32H,2,9,17-19,21H2,1H3,(H,30,33).
What are the key properties of 2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide?
2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide has a molecular weight of 440.59 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide is sourced from PubChem (CID 74061422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).