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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Related Compounds

3-[3-(Dimethylamino)propyl-methylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione
CID 155521025
3-(Butylamino)-4-[3-(dibutylamino)propylamino]cyclobut-3-ene-1,2-dione
CID 76311114
3-(Butylamino)-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 76325618
3-[3-(Dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione
CID 155518910
3,4-Bis(butylamino)cyclobut-3-ene-1,2-dione
CID 291891
6,19-Dimethyl-2,6,10,15,19,23-hexazatricyclo[22.2.0.011,14]hexacosa-1(24),11(14)-diene-12,13,25,26-tetrone
CID 46840837
3-[3-(Dimethylamino)propylamino]-4-[3-[[2-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
CID 76318300
3-[3-(Dimethylamino)propyl-methylamino]-4-(dodecylamino)cyclobut-3-ene-1,2-dione
CID 86293150
3-[3-(Dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 155034424
3-[2-(Dimethylamino)ethylamino]-4-(hexadecylamino)cyclobut-3-ene-1,2-dione
CID 76329186
2-[[2-(Hexadecylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl-trimethylazanium iodide
CID 76329187
3-[3-(Dimethylamino)propyl-methylamino]-4-[3-[3-[[2-[3-(dimethylamino)propyl-methylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione
CID 155552090

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).