2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide

C29H34N2O2 — CID 23544196

IUPAC2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
SMILESCc1cc2c(cc1O)C(C)N(Cc1ccccc1C(=O)NCCCCc1ccccc1)CC2
InChIInChI=1S/C29H34N2O2/c1-21-18-24-15-17-31(22(2)27(24)19-28(21)32)20-25-13-6-7-14-26(25)29(33)30-16-9-8-12-23-10-4-3-5-11-23/h3-7,10-11,13-14,18-19,22,32H,8-9,12,15-17,20H2,1-2H3,(H,30,33)
InChIKeyWMBWLTHKXILTLQ-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.57
Rot. Bonds8

About 2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide

2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide (PubChem CID 23544196) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
PubChem CID23544196
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
SMILESCc1cc2c(cc1O)C(C)N(Cc1ccccc1C(=O)NCCCCc1ccccc1)CC2
InChIInChI=1S/C29H34N2O2/c1-21-18-24-15-17-31(22(2)27(24)19-28(21)32)20-25-13-6-7-14-26(25)29(33)30-16-9-8-12-23-10-4-3-5-11-23/h3-7,10-11,13-14,18-19,22,32H,8-9,12,15-17,20H2,1-2H3,(H,30,33)
InChIKeyWMBWLTHKXILTLQ-UHFFFAOYSA-N
XLogP5.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide with MolForge

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Related Compounds

N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 23544301
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-(5-phenylpentyl)benzamide
CID 23544132
2-[[2-(3-methoxy-4-methylphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide
CID 22018525
4-fluoro-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
CID 23544240
2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide
CID 23544256
2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide
CID 23544116
2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide
CID 74061422
3-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)pyridine-2-carboxamide
CID 23544219
2-fluoro-N-(4-phenylbutyl)benzamide
CID 2057513
5-amino-2-methyl-N-(5-phenylpentyl)benzamide;hydrochloride
CID 120630670
2,5-dimethyl-N-(3-phenylpropyl)benzamide
CID 2202785
2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-(3-phenylpropyl)acetamide
CID 8999972

Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide (CID 23544196) is 2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide is Cc1cc2c(cc1O)C(C)N(Cc1ccccc1C(=O)NCCCCc1ccccc1)CC2.
What is the InChIKey of 2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
The InChIKey is WMBWLTHKXILTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-21-18-24-15-17-31(22(2)27(24)19-28(21)32)20-25-13-6-7-14-26(25)29(33)30-16-9-8-12-23-10-4-3-5-11-23/h3-7,10-11,13-14,18-19,22,32H,8-9,12,15-17,20H2,1-2H3,(H,30,33).
What are the key properties of 2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide?
2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide has a molecular weight of 442.60 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 23544196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).