3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H31N5O4 — CID 123178735

About 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 123178735) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 123178735
• Molecular Formula: C25H31N5O4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCN(CCN)Cc1ccc(COc2cccc3c2CN(C2(N)CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C25H31N5O4/c1-2-29(13-12-26)14-17-6-8-18(9-7-17)16-34-21-5-3-4-19-20(21)15-30(23(19)32)25(27)11-10-22(31)28-24(25)33/h3-9H,2,10-16,26-27H2,1H3,(H,28,31,33)
• InChIKey: DJXNZEVLVNVPQP-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 130.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 123178735) is 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN(CCN)Cc1ccc(COc2cccc3c2CN(C2(N)CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DJXNZEVLVNVPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-2-29(13-12-26)14-17-6-8-18(9-7-17)16-34-21-5-3-4-19-20(21)15-30(23(19)32)25(27)11-10-22(31)28-24(25)33/h3-9H,2,10-16,26-27H2,1H3,(H,28,31,33).

What are the key properties of 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 465.55 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-[7-[[4-[[2-aminoethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 123178735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).