1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione

C20H32N2O6 — CID 144539962

About 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione

1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione (PubChem CID 144539962) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione
• PubChem CID: 144539962
• Molecular Formula: C20H32N2O6
• Molecular Weight: 396.48 g/mol
• Exact Mass: 396.23
• IUPAC Name: 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione
• SMILES: CC(C)(C)C(=O)COCCOCCNC(C)(C)C(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C20H32N2O6/c1-19(2,3)16(24)14-28-13-12-27-11-9-21-20(4,5)15(23)8-10-22-17(25)6-7-18(22)26/h6-7,21H,8-14H2,1-5H3
• InChIKey: GHEYMYURCKXUQB-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.48
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
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 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione (CID 144539962) is 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione is CC(C)(C)C(=O)COCCOCCNC(C)(C)C(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione?

The InChIKey is GHEYMYURCKXUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O6/c1-19(2,3)16(24)14-28-13-12-27-11-9-21-20(4,5)15(23)8-10-22-17(25)6-7-18(22)26/h6-7,21H,8-14H2,1-5H3.

What are the key properties of 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione?

1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione has a molecular weight of 396.48 g/mol, XLogP of 0.89, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-4-methyl-3-oxopentyl]pyrrole-2,5-dione is sourced from PubChem (CID 144539962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).