3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione

C12H21N3O2 — CID 155034424

IUPAC3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
SMILESCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChIInChI=1S/C12H21N3O2/c1-5-13-9-10(12(17)11(9)16)15(4)8-6-7-14(2)3/h13H,5-8H2,1-4H3
InChIKeyDKLRVYIBCLXUSJ-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.10
Rot. Bonds7

About 3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione

3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155034424) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
PubChem CID155034424
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
SMILESCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChIInChI=1S/C12H21N3O2/c1-5-13-9-10(12(17)11(9)16)15(4)8-6-7-14(2)3/h13H,5-8H2,1-4H3
InChIKeyDKLRVYIBCLXUSJ-UHFFFAOYSA-N
XLogP0.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione (CID 155034424) is 3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione is CCNc1c(N(C)CCCN(C)C)c(=O)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is DKLRVYIBCLXUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-13-9-10(12(17)11(9)16)15(4)8-6-7-14(2)3/h13H,5-8H2,1-4H3.
What are the key properties of 3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione?
3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 239.32 g/mol, XLogP of 0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155034424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).