4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one

C12H21N3O2 — CID 139771305

IUPAC4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one
SMILESCC(=O)C/C=N/CCNCC/N=C/CC(C)=O
InChIInChI=1S/C12H21N3O2/c1-11(16)3-5-13-7-9-15-10-8-14-6-4-12(2)17/h5-6,15H,3-4,7-10H2,1-2H3/b13-5+,14-6+
InChIKeyMULLIAJUTJYYAK-ACFHMISVSA-N
MW239.32 g/mol
LogP0.68
Rot. Bonds10

About 4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one

4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one (PubChem CID 139771305) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one.

Molecular Properties

Compound Name4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one
PubChem CID139771305
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one
SMILESCC(=O)C/C=N/CCNCC/N=C/CC(C)=O
InChIInChI=1S/C12H21N3O2/c1-11(16)3-5-13-7-9-15-10-8-14-6-4-12(2)17/h5-6,15H,3-4,7-10H2,1-2H3/b13-5+,14-6+
InChIKeyMULLIAJUTJYYAK-ACFHMISVSA-N
XLogP0.68
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,14-Dimethyl-4,7,10,13-tetraazahexadeca-3,13-diene-2,15-dione
CID 129657434
15-Amino-3-methyl-4,7,10,13-tetraazapentadeca-3-ene-2-one
CID 129675665
1-[2-(Methylamino)ethylimino]hexan-2-one
CID 87299474
4-[2-[2-(4-Oxopentan-2-ylideneamino)ethylamino]ethylimino]pentan-2-one
CID 139771301

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one?
The IUPAC name of 4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one (CID 139771305) is 4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one.
What is the SMILES notation for 4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one?
The canonical SMILES for 4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one is CC(=O)C/C=N/CCNCC/N=C/CC(C)=O.
What is the InChIKey of 4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one?
The InChIKey is MULLIAJUTJYYAK-ACFHMISVSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-11(16)3-5-13-7-9-15-10-8-14-6-4-12(2)17/h5-6,15H,3-4,7-10H2,1-2H3/b13-5+,14-6+.
What are the key properties of 4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one?
4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one has a molecular weight of 239.32 g/mol, XLogP of 0.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-oxobutylideneamino)ethylamino]ethylimino]butan-2-one is sourced from PubChem (CID 139771305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).