3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione

C22H35N5O5 — CID 177052191

About 3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione

3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione (PubChem CID 177052191) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione
• PubChem CID: 177052191
• Molecular Formula: C22H35N5O5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.26
• IUPAC Name: 3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione
• SMILES: NCCOC/C(N)=C/NCCOCCOCCNc1cccc(C2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C22H35N5O5/c23-6-9-32-16-18(24)15-25-7-10-30-12-13-31-11-8-26-19-3-1-2-17(14-19)20-4-5-21(28)27-22(20)29/h1-3,14-15,20,25-26H,4-13,16,23-24H2,(H,27,28,29)/b18-15-
• InChIKey: PTRRIRSQBVLLLY-SDXDJHTJSA-N
• XLogP: 0.02
• TPSA: 149.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione (CID 177052191) is 3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione is NCCOC/C(N)=C/NCCOCCOCCNc1cccc(C2CCC(=O)NC2=O)c1.

What is the InChIKey of 3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione?

The InChIKey is PTRRIRSQBVLLLY-SDXDJHTJSA-N. The full InChI is InChI=1S/C22H35N5O5/c23-6-9-32-16-18(24)15-25-7-10-30-12-13-31-11-8-26-19-3-1-2-17(14-19)20-4-5-21(28)27-22(20)29/h1-3,14-15,20,25-26H,4-13,16,23-24H2,(H,27,28,29)/b18-15-.

What are the key properties of 3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione?

3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione has a molecular weight of 449.55 g/mol, XLogP of 0.02, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-[2-[[(Z)-2-amino-3-(2-aminoethoxy)prop-1-enyl]amino]ethoxy]ethoxy]ethylamino]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177052191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).