3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one

C12H20N4O2 — CID 54104139

IUPAC3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one
SMILES[H]/N=C(\C)CC(=O)N1CCCN(C(=O)C/C(C)=N/[H])C1
InChIInChI=1S/C12H20N4O2/c1-9(13)6-11(17)15-4-3-5-16(8-15)12(18)7-10(2)14/h13-14H,3-8H2,1-2H3/b13-9+,14-10+
InChIKeyNCNYZFCSWHRAQO-UTLPMFLDSA-N
MW252.32 g/mol
LogP0.86
Rot. Bonds4

About 3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one

3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one (PubChem CID 54104139) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one
PubChem CID54104139
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one
SMILES[H]/N=C(\C)CC(=O)N1CCCN(C(=O)C/C(C)=N/[H])C1
InChIInChI=1S/C12H20N4O2/c1-9(13)6-11(17)15-4-3-5-16(8-15)12(18)7-10(2)14/h13-14H,3-8H2,1-2H3/b13-9+,14-10+
InChIKeyNCNYZFCSWHRAQO-UTLPMFLDSA-N
XLogP0.86
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one 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 3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one?
The IUPAC name of 3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one (CID 54104139) is 3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one.
What is the SMILES notation for 3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one?
The canonical SMILES for 3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one is [H]/N=C(\C)CC(=O)N1CCCN(C(=O)C/C(C)=N/[H])C1.
What is the InChIKey of 3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one?
The InChIKey is NCNYZFCSWHRAQO-UTLPMFLDSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9(13)6-11(17)15-4-3-5-16(8-15)12(18)7-10(2)14/h13-14H,3-8H2,1-2H3/b13-9+,14-10+.
What are the key properties of 3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one?
3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one has a molecular weight of 252.32 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-1-[3-(3-iminobutanoyl)-1,3-diazinan-1-yl]butan-1-one is sourced from PubChem (CID 54104139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).