1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione

C12H21N3O3 — CID 176989994

IUPAC1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione
SMILESCNC(CNC(C)(C)CCO)N1C(=O)C=CC1=O
InChIInChI=1S/C12H21N3O3/c1-12(2,6-7-16)14-8-9(13-3)15-10(17)4-5-11(15)18/h4-5,9,13-14,16H,6-8H2,1-3H3
InChIKeyINBWZNFNCSPBOK-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.79
Rot. Bonds7

About 1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione

1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione (PubChem CID 176989994) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione
PubChem CID176989994
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione
SMILESCNC(CNC(C)(C)CCO)N1C(=O)C=CC1=O
InChIInChI=1S/C12H21N3O3/c1-12(2,6-7-16)14-8-9(13-3)15-10(17)4-5-11(15)18/h4-5,9,13-14,16H,6-8H2,1-3H3
InChIKeyINBWZNFNCSPBOK-UHFFFAOYSA-N
XLogP-0.79
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione (CID 176989994) is 1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione is CNC(CNC(C)(C)CCO)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione?
The InChIKey is INBWZNFNCSPBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,6-7-16)14-8-9(13-3)15-10(17)4-5-11(15)18/h4-5,9,13-14,16H,6-8H2,1-3H3.
What are the key properties of 1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione?
1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione has a molecular weight of 255.32 g/mol, XLogP of -0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-hydroxy-2-methylbutan-2-yl)amino]-1-(methylamino)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 176989994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).