5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

C21H25NO2 — CID 2152182

IUPAC5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCCCCOc1cccc2c1CCN(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C21H25NO2/c1-3-4-13-24-20-10-6-9-19-18(20)11-12-22(21(19)23)15-17-8-5-7-16(2)14-17/h5-10,14H,3-4,11-13,15H2,1-2H3
InChIKeyIHKOORCNDUGDCK-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.37
Rot. Bonds6

About 5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 2152182) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID2152182
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCCCCOc1cccc2c1CCN(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C21H25NO2/c1-3-4-13-24-20-10-6-9-19-18(20)11-12-22(21(19)23)15-17-8-5-7-16(2)14-17/h5-10,14H,3-4,11-13,15H2,1-2H3
InChIKeyIHKOORCNDUGDCK-UHFFFAOYSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 2152182) is 5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is CCCCOc1cccc2c1CCN(Cc1cccc(C)c1)C2=O.
What is the InChIKey of 5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IHKOORCNDUGDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-4-13-24-20-10-6-9-19-18(20)11-12-22(21(19)23)15-17-8-5-7-16(2)14-17/h5-10,14H,3-4,11-13,15H2,1-2H3.
What are the key properties of 5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 323.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 2152182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).