2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione

C21H22N2O2 — CID 674319

IUPAC2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N2O2/c24-20-18-8-4-5-9-19(18)21(25)23(20)15-22-12-10-17(11-13-22)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyIJBIROKKMMJCFR-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.19
Rot. Bonds4

About 2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione

2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione (PubChem CID 674319) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
PubChem CID674319
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N2O2/c24-20-18-8-4-5-9-19(18)21(25)23(20)15-22-12-10-17(11-13-22)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyIJBIROKKMMJCFR-UHFFFAOYSA-N
XLogP3.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 55030663
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3,5-dimethylphenyl)iminoindol-2-one
CID 17370028
2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid
CID 10549321
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-fluorophenyl)iminoindol-2-one
CID 3611317
2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 79030827
2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one
CID 141401122
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
CID 1077253
dilithium bis(2-(4-benzylpiperidin-1-yl)acetate)
CID 162364859
1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one
CID 3995392
4-benzyl-1-(cyclopentylmethyl)piperidine
CID 82089376
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
2-[2-(4-aminopiperidin-1-yl)ethyl]isoindole-1,3-dione;dihydrochloride
CID 127021054

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione (CID 674319) is 2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is IJBIROKKMMJCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-20-18-8-4-5-9-19(18)21(25)23(20)15-22-12-10-17(11-13-22)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2.
What are the key properties of 2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione?
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 334.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 674319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).