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

C22H23N3O4 — CID 3087084

IUPAC2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23N3O4/c26-21-19-7-6-18(25(28)29)14-20(19)22(27)24(21)13-10-16-8-11-23(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2
InChIKeyWPBGBXPZNCPYQB-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.49
Rot. Bonds6

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

2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione (PubChem CID 3087084) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione
PubChem CID3087084
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23N3O4/c26-21-19-7-6-18(25(28)29)14-20(19)22(27)24(21)13-10-16-8-11-23(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2
InChIKeyWPBGBXPZNCPYQB-UHFFFAOYSA-N
XLogP3.49
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione (CID 3087084) is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is WPBGBXPZNCPYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21-19-7-6-18(25(28)29)14-20(19)22(27)24(21)13-10-16-8-11-23(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2.
What are the key properties of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione?
2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 393.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 3087084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).