2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione

C12H21N3O2 — CID 135418885

IUPAC2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione
SMILESCCCCN=C1NC(=O)C(CC)(CC)C(=O)N1
InChIInChI=1S/C12H21N3O2/c1-4-7-8-13-11-14-9(16)12(5-2,6-3)10(17)15-11/h4-8H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyFMQJGPODQNXGBM-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.19
Rot. Bonds5

About 2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione

2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione (PubChem CID 135418885) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione
PubChem CID135418885
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione
SMILESCCCCN=C1NC(=O)C(CC)(CC)C(=O)N1
InChIInChI=1S/C12H21N3O2/c1-4-7-8-13-11-14-9(16)12(5-2,6-3)10(17)15-11/h4-8H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyFMQJGPODQNXGBM-UHFFFAOYSA-N
XLogP1.19
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione?
The IUPAC name of 2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione (CID 135418885) is 2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione is CCCCN=C1NC(=O)C(CC)(CC)C(=O)N1.
What is the InChIKey of 2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione?
The InChIKey is FMQJGPODQNXGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-7-8-13-11-14-9(16)12(5-2,6-3)10(17)15-11/h4-8H2,1-3H3,(H2,13,14,15,16,17).
What are the key properties of 2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione?
2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione has a molecular weight of 239.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione is sourced from PubChem (CID 135418885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).