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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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).