5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione

C22H25N3O2 — CID 10473914

IUPAC5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C22H25N3O2/c23-18-6-7-19-20(14-18)22(27)25(21(19)26)13-10-16-8-11-24(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15,23H2
InChIKeyPZJNCGONKIPEIG-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.17
Rot. Bonds5

About 5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione

5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione (PubChem CID 10473914) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione
PubChem CID10473914
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C22H25N3O2/c23-18-6-7-19-20(14-18)22(27)25(21(19)26)13-10-16-8-11-24(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15,23H2
InChIKeyPZJNCGONKIPEIG-UHFFFAOYSA-N
XLogP3.17
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione (CID 10473914) is 5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione is Nc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O.
What is the InChIKey of 5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione?
The InChIKey is PZJNCGONKIPEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c23-18-6-7-19-20(14-18)22(27)25(21(19)26)13-10-16-8-11-24(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15,23H2.
What are the key properties of 5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione?
5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione has a molecular weight of 363.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 10473914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).