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

C23H28N2O — CID 2095180

IUPAC2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O/c26-23(25-15-12-21-8-4-5-9-22(21)17-25)18-24-13-10-20(11-14-24)16-19-6-2-1-3-7-19/h1-9,20H,10-18H2
InChIKeyLFZMHEBWQCNSGH-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.53
Rot. Bonds4

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

2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2095180) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2095180
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O/c26-23(25-15-12-21-8-4-5-9-22(21)17-25)18-24-13-10-20(11-14-24)16-19-6-2-1-3-7-19/h1-9,20H,10-18H2
InChIKeyLFZMHEBWQCNSGH-UHFFFAOYSA-N
XLogP3.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
1-(4-Benzhydrylpiperazin-1-yl)ethanone
CID 885644
1-(2-Phenylethyl)-4-(phenylmethyl)-2,6-piperazinedione
CID 2259642
2-Benzoyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one
CID 3104910
Praziquantel, (S)-
CID 1917817
(2S)-2-amino-2-cyclohexyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 23646027
1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 15697369
1-Acetyl-4-(2,2-diphenylethyl)piperazine
CID 756869
(2E)-1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771056
3-Methyl-1-[4-(2-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 773338
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4885140

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2095180) is 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCC(Cc2ccccc2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is LFZMHEBWQCNSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c26-23(25-15-12-21-8-4-5-9-22(21)17-25)18-24-13-10-20(11-14-24)16-19-6-2-1-3-7-19/h1-9,20H,10-18H2.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 348.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2095180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).