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

C18H33N3O2 — CID 86293149

IUPAC3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChIInChI=1S/C18H33N3O2/c1-5-6-7-8-9-10-12-19-15-16(18(23)17(15)22)21(4)14-11-13-20(2)3/h19H,5-14H2,1-4H3
InChIKeyDOKNWLLLOZBCAR-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.44
Rot. Bonds13

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

3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione (PubChem CID 86293149) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione
PubChem CID86293149
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
InChIInChI=1S/C18H33N3O2/c1-5-6-7-8-9-10-12-19-15-16(18(23)17(15)22)21(4)14-11-13-20(2)3/h19H,5-14H2,1-4H3
InChIKeyDOKNWLLLOZBCAR-UHFFFAOYSA-N
XLogP2.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(octylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione (CID 86293149) is 3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione is CCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is DOKNWLLLOZBCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-5-6-7-8-9-10-12-19-15-16(18(23)17(15)22)21(4)14-11-13-20(2)3/h19H,5-14H2,1-4H3.
What are the key properties of 3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione?
3-[3-(dimethylamino)propyl-methylamino]-4-(octylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 323.48 g/mol, XLogP of 2.44, 13 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-(octylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 86293149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).