3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione

C13H23N3O4 — CID 53367667

IUPAC3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(CO)(CO)Nc1c(NCCN(C)C)c(=O)c1=O
InChIInChI=1S/C13H23N3O4/c1-4-13(7-17,8-18)15-10-9(11(19)12(10)20)14-5-6-16(2)3/h14-15,17-18H,4-8H2,1-3H3
InChIKeyHOJLCYJEGYXBBD-UHFFFAOYSA-N
MW285.34 g/mol
LogP-1.20
Rot. Bonds9

About 3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 53367667) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID53367667
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(CO)(CO)Nc1c(NCCN(C)C)c(=O)c1=O
InChIInChI=1S/C13H23N3O4/c1-4-13(7-17,8-18)15-10-9(11(19)12(10)20)14-5-6-16(2)3/h14-15,17-18H,4-8H2,1-3H3
InChIKeyHOJLCYJEGYXBBD-UHFFFAOYSA-N
XLogP-1.20
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 53367667) is 3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione is CCC(CO)(CO)Nc1c(NCCN(C)C)c(=O)c1=O.
What is the InChIKey of 3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is HOJLCYJEGYXBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-4-13(7-17,8-18)15-10-9(11(19)12(10)20)14-5-6-16(2)3/h14-15,17-18H,4-8H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione?
3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 285.34 g/mol, XLogP of -1.20, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53367667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).