3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione

C13H21N3O2 — CID 79501409

IUPAC3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione
SMILESCCCC(N)C1=NC(=O)C2(CCCCC2)C(=O)N1
InChIInChI=1S/C13H21N3O2/c1-2-6-9(14)10-15-11(17)13(12(18)16-10)7-4-3-5-8-13/h9H,2-8,14H2,1H3,(H,15,16,17,18)
InChIKeyTWRNCSJFETYTIQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.12
Rot. Bonds3

About 3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione

3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione (PubChem CID 79501409) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione.

Molecular Properties

Compound Name3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione
PubChem CID79501409
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione
SMILESCCCC(N)C1=NC(=O)C2(CCCCC2)C(=O)N1
InChIInChI=1S/C13H21N3O2/c1-2-6-9(14)10-15-11(17)13(12(18)16-10)7-4-3-5-8-13/h9H,2-8,14H2,1H3,(H,15,16,17,18)
InChIKeyTWRNCSJFETYTIQ-UHFFFAOYSA-N
XLogP1.12
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1-amino-2,2-dimethylpropyl)-5-propyl-1H-pyrimidine-4,6-dione
CID 76998684
3-(1-Aminocyclohexyl)-2,4-diazaspiro[5.6]dodec-3-ene-1,5-dione
CID 79487297
3-(1-Piperazin-1-ylethyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione
CID 79487490
8-(1-Piperazin-1-ylpropyl)-7,9-diazaspiro[4.5]dec-8-ene-6,10-dione
CID 79487573
3-Piperidin-2-yl-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione
CID 79500740
3-Piperidin-4-yl-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione
CID 79500742
3-(2-Aminobutan-2-yl)-2,4-diazaspiro[5.6]dodec-3-ene-1,5-dione
CID 79500780
8-(2-Aminopropyl)-7,9-diazaspiro[4.5]dec-8-ene-6,10-dione
CID 79500786
8-(2-Aminobutyl)-7,9-diazaspiro[4.5]dec-8-ene-6,10-dione
CID 79500790
3-(1-Aminocyclohexyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione
CID 79500793
7-(1-Aminopropyl)-6,8-diazaspiro[3.5]non-7-ene-5,9-dione
CID 79500920
7-(1-Aminobutyl)-6,8-diazaspiro[3.5]non-7-ene-5,9-dione
CID 79500929

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione?
The IUPAC name of 3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione (CID 79501409) is 3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione.
What is the SMILES notation for 3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione?
The canonical SMILES for 3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione is CCCC(N)C1=NC(=O)C2(CCCCC2)C(=O)N1.
What is the InChIKey of 3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione?
The InChIKey is TWRNCSJFETYTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-6-9(14)10-15-11(17)13(12(18)16-10)7-4-3-5-8-13/h9H,2-8,14H2,1H3,(H,15,16,17,18).
What are the key properties of 3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione?
3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione has a molecular weight of 251.33 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminobutyl)-2,4-diazaspiro[5.5]undec-3-ene-1,5-dione is sourced from PubChem (CID 79501409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).