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

C10H16N2O2 — CID 139376668

IUPAC3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione
SMILESCNCCCCNc1c(C)c(=O)c1=O
InChIInChI=1S/C10H16N2O2/c1-7-8(10(14)9(7)13)12-6-4-3-5-11-2/h11-12H,3-6H2,1-2H3
InChIKeyMUJFORJWRXQBTD-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.00
Rot. Bonds6

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

3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione (PubChem CID 139376668) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione
PubChem CID139376668
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione
SMILESCNCCCCNc1c(C)c(=O)c1=O
InChIInChI=1S/C10H16N2O2/c1-7-8(10(14)9(7)13)12-6-4-3-5-11-2/h11-12H,3-6H2,1-2H3
InChIKeyMUJFORJWRXQBTD-UHFFFAOYSA-N
XLogP0.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-Bis(ethylamino)cyclobut-3-ene-1,2-dione
CID 2826628
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
3-[3-(Dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 155034424
3,4-Bis(propan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 13508863
3-(2-Methylbutan-2-ylamino)-4-(2-methylbutylamino)cyclobut-3-ene-1,2-dione
CID 129288906
3-Methyl-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione
CID 88906655
3,4-Bis(propylamino)cyclobut-3-ene-1,2-dione
CID 2781289
2,5-Bis(hexylamino)-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 269818
2,5-Bis(heptylamino)-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 269819
3-Methyl-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 20712511

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione (CID 139376668) is 3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione is CNCCCCNc1c(C)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is MUJFORJWRXQBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-7-8(10(14)9(7)13)12-6-4-3-5-11-2/h11-12H,3-6H2,1-2H3.
What are the key properties of 3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione?
3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 196.25 g/mol, XLogP of 0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).