1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione

C13H25N3O4 — CID 58743116

IUPAC1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
SMILESCCCCN(CCNC)CCN1C(=O)C(O)C(O)C1=O
InChIInChI=1S/C13H25N3O4/c1-3-4-6-15(7-5-14-2)8-9-16-12(19)10(17)11(18)13(16)20/h10-11,14,17-18H,3-9H2,1-2H3
InChIKeyMQXYBAVSOIUHFW-UHFFFAOYSA-N
MW287.36 g/mol
LogP-1.60
Rot. Bonds9

About 1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione

1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione (PubChem CID 58743116) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
PubChem CID58743116
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
SMILESCCCCN(CCNC)CCN1C(=O)C(O)C(O)C1=O
InChIInChI=1S/C13H25N3O4/c1-3-4-6-15(7-5-14-2)8-9-16-12(19)10(17)11(18)13(16)20/h10-11,14,17-18H,3-9H2,1-2H3
InChIKeyMQXYBAVSOIUHFW-UHFFFAOYSA-N
XLogP-1.60
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione (CID 58743116) is 1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione is CCCCN(CCNC)CCN1C(=O)C(O)C(O)C1=O.
What is the InChIKey of 1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione?
The InChIKey is MQXYBAVSOIUHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-3-4-6-15(7-5-14-2)8-9-16-12(19)10(17)11(18)13(16)20/h10-11,14,17-18H,3-9H2,1-2H3.
What are the key properties of 1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione?
1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione has a molecular weight of 287.36 g/mol, XLogP of -1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl-[2-(methylamino)ethyl]amino]ethyl]-3,4-dihydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 58743116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).