3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

C25H47N3O2 — CID 176664991

IUPAC3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCN(CCCCCCCC)CCCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C25H47N3O2/c1-4-6-8-10-12-15-19-28(20-16-13-11-9-7-5-2)21-17-14-18-27-23-22(26-3)24(29)25(23)30/h26-27H,4-21H2,1-3H3
InChIKeyLTYWELKDONYINU-UHFFFAOYSA-N
MW421.67 g/mol
LogP5.54
Rot. Bonds21

About 3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 176664991) has the molecular formula C25H47N3O2 and a molecular weight of 421.67 g/mol. Its IUPAC name is 3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID176664991
Molecular FormulaC25H47N3O2
Molecular Weight421.67 g/mol
Exact Mass421.37
IUPAC Name3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCN(CCCCCCCC)CCCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C25H47N3O2/c1-4-6-8-10-12-15-19-28(20-16-13-11-9-7-5-2)21-17-14-18-27-23-22(26-3)24(29)25(23)30/h26-27H,4-21H2,1-3H3
InChIKeyLTYWELKDONYINU-UHFFFAOYSA-N
XLogP5.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 55.54
H-Bond Donors ≤ 52
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-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 176570642
3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 126717462
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate
CID 134463551
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170755307
ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
CID 163381157
3-[3-[3-[[2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 176805296
1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 163381115
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate
CID 155720005

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 176664991) is 3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is CCCCCCCCN(CCCCCCCC)CCCCNc1c(NC)c(=O)c1=O.
What is the InChIKey of 3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is LTYWELKDONYINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N3O2/c1-4-6-8-10-12-15-19-28(20-16-13-11-9-7-5-2)21-17-14-18-27-23-22(26-3)24(29)25(23)30/h26-27H,4-21H2,1-3H3.
What are the key properties of 3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 421.67 g/mol, XLogP of 5.54, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 176664991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).