2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione

C23H25BrN2O3 — CID 20746307

IUPAC2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H25BrN2O3/c24-18-9-7-17(8-10-18)23(29)11-15-25(16-12-23)13-3-4-14-26-21(27)19-5-1-2-6-20(19)22(26)28/h1-2,5-10,29H,3-4,11-16H2
InChIKeyCVAWPNXOGRNHDP-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.81
Rot. Bonds6

About 2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 20746307) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is 2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione
PubChem CID20746307
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Name2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H25BrN2O3/c24-18-9-7-17(8-10-18)23(29)11-15-25(16-12-23)13-3-4-14-26-21(27)19-5-1-2-6-20(19)22(26)28/h1-2,5-10,29H,3-4,11-16H2
InChIKeyCVAWPNXOGRNHDP-UHFFFAOYSA-N
XLogP3.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione (CID 20746307) is 2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCC(O)(c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is CVAWPNXOGRNHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c24-18-9-7-17(8-10-18)23(29)11-15-25(16-12-23)13-3-4-14-26-21(27)19-5-1-2-6-20(19)22(26)28/h1-2,5-10,29H,3-4,11-16H2.
What are the key properties of 2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 457.37 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 20746307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).