1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone

C23H29N2O+ — CID 8877144

IUPAC1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N2O/c26-23(18-24-13-12-21-8-4-5-9-22(21)17-24)25-14-10-20(11-15-25)16-19-6-2-1-3-7-19/h1-3,6-7,12-13,17,20H,4-5,8-11,14-16,18H2/q+1
InChIKeyKRBWHBKHYLQVHI-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.33
Rot. Bonds4

About 1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone

1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone (PubChem CID 8877144) has the molecular formula C23H29N2O+ and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
PubChem CID8877144
Molecular FormulaC23H29N2O+
Molecular Weight349.50 g/mol
Exact Mass349.23
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N2O/c26-23(18-24-13-12-21-8-4-5-9-22(21)17-24)25-14-10-20(11-15-25)16-19-6-2-1-3-7-19/h1-3,6-7,12-13,17,20H,4-5,8-11,14-16,18H2/q+1
InChIKeyKRBWHBKHYLQVHI-UHFFFAOYSA-N
XLogP3.33
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
4-benzyl-N-(cyclopentylidenemethyl)piperidine-1-carboxamide
CID 108913486
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylsulfonylpyridin-1-ium-3-carbohydrazide
CID 10183459
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
CID 55466903
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238600
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
1-(4-benzylpiperidin-1-yl)-2-(cyclohexylamino)ethanone
CID 108993605

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone (CID 8877144) is 1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone is O=C(C[n+]1ccc2c(c1)CCCC2)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The InChIKey is KRBWHBKHYLQVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O/c26-23(18-24-13-12-21-8-4-5-9-22(21)17-24)25-14-10-20(11-15-25)16-19-6-2-1-3-7-19/h1-3,6-7,12-13,17,20H,4-5,8-11,14-16,18H2/q+1.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone has a molecular weight of 349.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone is sourced from PubChem (CID 8877144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).