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

C27H30N2O2 — CID 23544202

IUPAC2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccccc1CN1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H30N2O2/c30-25-14-13-22-15-17-29(20-24(22)18-25)19-23-11-4-5-12-26(23)27(31)28-16-7-6-10-21-8-2-1-3-9-21/h1-5,8-9,11-14,18,30H,6-7,10,15-17,19-20H2,(H,28,31)
InChIKeyUYKANEGLIQPFEV-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.70
Rot. Bonds8

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

2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide (PubChem CID 23544202) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
PubChem CID23544202
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccccc1CN1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H30N2O2/c30-25-14-13-22-15-17-29(20-24(22)18-25)19-23-11-4-5-12-26(23)27(31)28-16-7-6-10-21-8-2-1-3-9-21/h1-5,8-9,11-14,18,30H,6-7,10,15-17,19-20H2,(H,28,31)
InChIKeyUYKANEGLIQPFEV-UHFFFAOYSA-N
XLogP4.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.70
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-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide (CID 23544202) is 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide is O=C(NCCCCc1ccccc1)c1ccccc1CN1CCc2ccc(O)cc2C1.
What is the InChIKey of 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
The InChIKey is UYKANEGLIQPFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c30-25-14-13-22-15-17-29(20-24(22)18-25)19-23-11-4-5-12-26(23)27(31)28-16-7-6-10-21-8-2-1-3-9-21/h1-5,8-9,11-14,18,30H,6-7,10,15-17,19-20H2,(H,28,31).
What are the key properties of 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide has a molecular weight of 414.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 23544202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).