2,4,8-triamino-1-cyclobutyloctane-1,3-dione

C12H23N3O2 — CID 57030705

IUPAC2,4,8-triamino-1-cyclobutyloctane-1,3-dione
SMILESNCCCCC(N)C(=O)C(N)C(=O)C1CCC1
InChIInChI=1S/C12H23N3O2/c13-7-2-1-6-9(14)12(17)10(15)11(16)8-4-3-5-8/h8-10H,1-7,13-15H2
InChIKeyAGEBWCFIOSQCJS-UHFFFAOYSA-N
MW241.33 g/mol
LogP-0.29
Rot. Bonds8

About 2,4,8-triamino-1-cyclobutyloctane-1,3-dione

2,4,8-triamino-1-cyclobutyloctane-1,3-dione (PubChem CID 57030705) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2,4,8-triamino-1-cyclobutyloctane-1,3-dione.

Molecular Properties

Compound Name2,4,8-triamino-1-cyclobutyloctane-1,3-dione
PubChem CID57030705
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name2,4,8-triamino-1-cyclobutyloctane-1,3-dione
SMILESNCCCCC(N)C(=O)C(N)C(=O)C1CCC1
InChIInChI=1S/C12H23N3O2/c13-7-2-1-6-9(14)12(17)10(15)11(16)8-4-3-5-8/h8-10H,1-7,13-15H2
InChIKeyAGEBWCFIOSQCJS-UHFFFAOYSA-N
XLogP-0.29
TPSA112.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one
CID 67417979
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889
(4S)-1,4,8-triamino-2-hydroxyoctan-3-one
CID 141236123
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533

Frequently Asked Questions

What is the IUPAC name of 2,4,8-triamino-1-cyclobutyloctane-1,3-dione?
The IUPAC name of 2,4,8-triamino-1-cyclobutyloctane-1,3-dione (CID 57030705) is 2,4,8-triamino-1-cyclobutyloctane-1,3-dione.
What is the SMILES notation for 2,4,8-triamino-1-cyclobutyloctane-1,3-dione?
The canonical SMILES for 2,4,8-triamino-1-cyclobutyloctane-1,3-dione is NCCCCC(N)C(=O)C(N)C(=O)C1CCC1.
What is the InChIKey of 2,4,8-triamino-1-cyclobutyloctane-1,3-dione?
The InChIKey is AGEBWCFIOSQCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c13-7-2-1-6-9(14)12(17)10(15)11(16)8-4-3-5-8/h8-10H,1-7,13-15H2.
What are the key properties of 2,4,8-triamino-1-cyclobutyloctane-1,3-dione?
2,4,8-triamino-1-cyclobutyloctane-1,3-dione has a molecular weight of 241.33 g/mol, XLogP of -0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8-triamino-1-cyclobutyloctane-1,3-dione is sourced from PubChem (CID 57030705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).