3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

C29H38ClN5O4 — CID 174237914

About 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 174237914) has the molecular formula C29H38ClN5O4 and a molecular weight of 556.11 g/mol. Its IUPAC name is 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
• PubChem CID: 174237914
• Molecular Formula: C29H38ClN5O4
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.26
• IUPAC Name: 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
• SMILES: CC(N)c1cccc(OCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1.Cl
• InChI: InChI=1S/C29H37N5O4.ClH/c1-20(30)21-5-4-6-24(18-21)38-16-3-2-11-32-12-14-33(15-13-32)23-7-8-25-22(17-23)19-34(29(25)37)26-9-10-27(35)31-28(26)36;/h4-8,17-18,20,26H,2-3,9-16,19,30H2,1H3,(H,31,35,36);1H
• InChIKey: NGEPBDCHGPZMQC-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

The IUPAC name of 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (CID 174237914) is 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

The canonical SMILES for 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is CC(N)c1cccc(OCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1.Cl.

What is the InChIKey of 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

The InChIKey is NGEPBDCHGPZMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4.ClH/c1-20(30)21-5-4-6-24(18-21)38-16-3-2-11-32-12-14-33(15-13-32)23-7-8-25-22(17-23)19-34(29(25)37)26-9-10-27(35)31-28(26)36;/h4-8,17-18,20,26H,2-3,9-16,19,30H2,1H3,(H,31,35,36);1H.

What are the key properties of 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?

3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 556.11 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 174237914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).