3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione

C9H14N2O2 — CID 139376771

IUPAC3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCCCN(C)c1c(N)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11(2)7-6(10)8(12)9(7)13/h3-5,10H2,1-2H3
InChIKeyVKYZAIUKZUSNPC-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.10
Rot. Bonds4

About 3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione

3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 139376771) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID139376771
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCCCN(C)c1c(N)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11(2)7-6(10)8(12)9(7)13/h3-5,10H2,1-2H3
InChIKeyVKYZAIUKZUSNPC-UHFFFAOYSA-N
XLogP0.10
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-Amino-4-(propylamino)cyclobut-3-ene-1,2-dione
CID 2826639
3,4-Bis(ethylamino)cyclobut-3-ene-1,2-dione
CID 2826628
3-(Butylamino)-4-[3-(dibutylamino)propylamino]cyclobut-3-ene-1,2-dione
CID 76311114
3-(Butylamino)-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 76318299
3-(Butylamino)-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 76325618
Bis(methylamino)cyclobut-3-ene-1,2-dione
CID 2781330
3-(Dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 75202265
3,4-Bis(butylamino)cyclobut-3-ene-1,2-dione
CID 291891
3,4-Bis[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 86293151
3-[3-(Dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 155034424
3-Amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 155054644
3-Amino-4-(dimethylamino)cyclobut-3-ene-1,2-dione
CID 15273879

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione (CID 139376771) is 3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione is CCCCN(C)c1c(N)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is VKYZAIUKZUSNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-11(2)7-6(10)8(12)9(7)13/h3-5,10H2,1-2H3.
What are the key properties of 3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione?
3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 182.22 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).