1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone

C25H32N2O — CID 118721375

IUPAC1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone
SMILESO=C(CNCCc1ccccc1)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C25H32N2O/c28-24(19-26-17-15-20-9-3-1-4-10-20)27-18-16-21-11-7-8-14-23(21)25(27)22-12-5-2-6-13-22/h1,3-4,7-11,14,22,25-26H,2,5-6,12-13,15-19H2
InChIKeyQLIYQYJFTCJXCV-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.53
Rot. Bonds6

About 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone (PubChem CID 118721375) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone
PubChem CID118721375
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone
SMILESO=C(CNCCc1ccccc1)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C25H32N2O/c28-24(19-26-17-15-20-9-3-1-4-10-20)27-18-16-21-11-7-8-14-23(21)25(27)22-12-5-2-6-13-22/h1,3-4,7-11,14,22,25-26H,2,5-6,12-13,15-19H2
InChIKeyQLIYQYJFTCJXCV-UHFFFAOYSA-N
XLogP4.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
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 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone?
The IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone (CID 118721375) is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone?
The canonical SMILES for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone is O=C(CNCCc1ccccc1)N1CCc2ccccc2C1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone?
The InChIKey is QLIYQYJFTCJXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c28-24(19-26-17-15-20-9-3-1-4-10-20)27-18-16-21-11-7-8-14-23(21)25(27)22-12-5-2-6-13-22/h1,3-4,7-11,14,22,25-26H,2,5-6,12-13,15-19H2.
What are the key properties of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone?
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone has a molecular weight of 376.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone is sourced from PubChem (CID 118721375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).