1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one

C24H24N2O2 — CID 109024504

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one
SMILESO=C(CCNc1ccccc1Oc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24N2O2/c27-24(26-17-15-19-8-4-5-9-20(19)18-26)14-16-25-22-12-6-7-13-23(22)28-21-10-2-1-3-11-21/h1-13,25H,14-18H2
InChIKeyRQLFDOIXOWIEOO-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.87
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one (PubChem CID 109024504) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one
PubChem CID109024504
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one
SMILESO=C(CCNc1ccccc1Oc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24N2O2/c27-24(26-17-15-19-8-4-5-9-20(19)18-26)14-16-25-22-12-6-7-13-23(22)28-21-10-2-1-3-11-21/h1-13,25H,14-18H2
InChIKeyRQLFDOIXOWIEOO-UHFFFAOYSA-N
XLogP4.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
CID 86938660
2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one
CID 16566035
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024494
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one (CID 109024504) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one is O=C(CCNc1ccccc1Oc1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one?
The InChIKey is RQLFDOIXOWIEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c27-24(26-17-15-19-8-4-5-9-20(19)18-26)14-16-25-22-12-6-7-13-23(22)28-21-10-2-1-3-11-21/h1-13,25H,14-18H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one has a molecular weight of 372.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one is sourced from PubChem (CID 109024504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).