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

C10H17N3O2 — CID 155054644

IUPAC3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCN(C)c1c(N)c(=O)c1=O
InChIInChI=1S/C10H17N3O2/c1-12(2)5-4-6-13(3)8-7(11)9(14)10(8)15/h4-6,11H2,1-3H3
InChIKeyYQCWKPZLZBTMOY-UHFFFAOYSA-N
MW211.26 g/mol
LogP-0.75
Rot. Bonds5

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

3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 155054644) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
PubChem CID155054644
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCN(C)c1c(N)c(=O)c1=O
InChIInChI=1S/C10H17N3O2/c1-12(2)5-4-6-13(3)8-7(11)9(14)10(8)15/h4-6,11H2,1-3H3
InChIKeyYQCWKPZLZBTMOY-UHFFFAOYSA-N
XLogP-0.75
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-(Dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 75202265
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
3,4-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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione (CID 155054644) is 3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione is CN(C)CCCN(C)c1c(N)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is YQCWKPZLZBTMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-12(2)5-4-6-13(3)8-7(11)9(14)10(8)15/h4-6,11H2,1-3H3.
What are the key properties of 3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 211.26 g/mol, XLogP of -0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155054644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).