2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione

C19H24N2O2 — CID 18695520

IUPAC2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione
SMILESCCCCN1CCC(=CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C19H24N2O2/c1-2-3-11-20-12-8-15(9-13-20)10-14-21-18(22)16-6-4-5-7-17(16)19(21)23/h4-7,10H,2-3,8-9,11-14H2,1H3
InChIKeyBGIUXWRXHFKWPZ-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.10
Rot. Bonds5

About 2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione

2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione (PubChem CID 18695520) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione
PubChem CID18695520
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione
SMILESCCCCN1CCC(=CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C19H24N2O2/c1-2-3-11-20-12-8-15(9-13-20)10-14-21-18(22)16-6-4-5-7-17(16)19(21)23/h4-7,10H,2-3,8-9,11-14H2,1H3
InChIKeyBGIUXWRXHFKWPZ-UHFFFAOYSA-N
XLogP3.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione (CID 18695520) is 2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione is CCCCN1CCC(=CCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione?
The InChIKey is BGIUXWRXHFKWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-2-3-11-20-12-8-15(9-13-20)10-14-21-18(22)16-6-4-5-7-17(16)19(21)23/h4-7,10H,2-3,8-9,11-14H2,1H3.
What are the key properties of 2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione?
2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione has a molecular weight of 312.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 18695520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).