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

C10H16N2O2 — CID 139376653

IUPAC3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione
SMILESCNCCCN(C)c1c(C)c(=O)c1=O
InChIInChI=1S/C10H16N2O2/c1-7-8(10(14)9(7)13)12(3)6-4-5-11-2/h11H,4-6H2,1-3H3
InChIKeyNEKFCYOJHUZPFX-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.36
Rot. Bonds5

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

3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 139376653) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID139376653
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione
SMILESCNCCCN(C)c1c(C)c(=O)c1=O
InChIInChI=1S/C10H16N2O2/c1-7-8(10(14)9(7)13)12(3)6-4-5-11-2/h11H,4-6H2,1-3H3
InChIKeyNEKFCYOJHUZPFX-UHFFFAOYSA-N
XLogP-0.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione (CID 139376653) is 3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione is CNCCCN(C)c1c(C)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is NEKFCYOJHUZPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-7-8(10(14)9(7)13)12(3)6-4-5-11-2/h11H,4-6H2,1-3H3.
What are the key properties of 3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione?
3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 196.25 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl-[3-(methylamino)propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).