3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

C22H41N3O2 — CID 155720132

IUPAC3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCN(CCCCCC)CCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C22H41N3O2/c1-4-6-8-10-11-13-17-25(16-12-9-7-5-2)18-14-15-24-20-19(23-3)21(26)22(20)27/h23-24H,4-18H2,1-3H3
InChIKeyILLVKHBWSHJNAB-UHFFFAOYSA-N
MW379.59 g/mol
LogP4.37
Rot. Bonds18

About 3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155720132) has the molecular formula C22H41N3O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is 3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID155720132
Molecular FormulaC22H41N3O2
Molecular Weight379.59 g/mol
Exact Mass379.32
IUPAC Name3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCN(CCCCCC)CCCNc1c(NC)c(=O)c1=O
InChIInChI=1S/C22H41N3O2/c1-4-6-8-10-11-13-17-25(16-12-9-7-5-2)18-14-15-24-20-19(23-3)21(26)22(20)27/h23-24H,4-18H2,1-3H3
InChIKeyILLVKHBWSHJNAB-UHFFFAOYSA-N
XLogP4.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 54.37
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-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 176664991
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
nonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]octanoate
CID 134463551
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 126717462
3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170755307
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
ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
CID 163381157
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]heptyl octanoate
CID 155720005
7-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-octylamino]heptyl 2-hexylnonanoate;nonyl formate
CID 170756734

Frequently Asked Questions

What is the IUPAC name of 3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 155720132) is 3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is CCCCCCCCN(CCCCCC)CCCNc1c(NC)c(=O)c1=O.
What is the InChIKey of 3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ILLVKHBWSHJNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O2/c1-4-6-8-10-11-13-17-25(16-12-9-7-5-2)18-14-15-24-20-19(23-3)21(26)22(20)27/h23-24H,4-18H2,1-3H3.
What are the key properties of 3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 379.59 g/mol, XLogP of 4.37, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155720132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).