3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione

C13H22N2O2 — CID 139376662

IUPAC3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCCNc1c(C)c(=O)c1=O
InChIInChI=1S/C13H22N2O2/c1-4-8-15(5-2)9-6-7-14-11-10(3)12(16)13(11)17/h14H,4-9H2,1-3H3
InChIKeyHUTUKBVZCNBOTG-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.12
Rot. Bonds8

About 3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione

3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 139376662) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID139376662
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCCNc1c(C)c(=O)c1=O
InChIInChI=1S/C13H22N2O2/c1-4-8-15(5-2)9-6-7-14-11-10(3)12(16)13(11)17/h14H,4-9H2,1-3H3
InChIKeyHUTUKBVZCNBOTG-UHFFFAOYSA-N
XLogP1.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.12
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-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione (CID 139376662) is 3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione is CCCN(CC)CCCNc1c(C)c(=O)c1=O.
What is the InChIKey of 3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is HUTUKBVZCNBOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-8-15(5-2)9-6-7-14-11-10(3)12(16)13(11)17/h14H,4-9H2,1-3H3.
What are the key properties of 3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione?
3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 238.33 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).