2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one

C13H24N2O2 — CID 88619349

IUPAC2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one
SMILESCCC(=O)/C(C)=N/CCCNC(C)(C)C(C)=O
InChIInChI=1S/C13H24N2O2/c1-6-12(17)10(2)14-8-7-9-15-13(4,5)11(3)16/h15H,6-9H2,1-5H3/b14-10+
InChIKeyIEYYCNFDKZGUHG-GXDHUFHOSA-N
MW240.35 g/mol
LogP1.77
Rot. Bonds8

About 2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one

2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one (PubChem CID 88619349) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one.

Molecular Properties

Compound Name2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one
PubChem CID88619349
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one
SMILESCCC(=O)/C(C)=N/CCCNC(C)(C)C(C)=O
InChIInChI=1S/C13H24N2O2/c1-6-12(17)10(2)14-8-7-9-15-13(4,5)11(3)16/h15H,6-9H2,1-5H3/b14-10+
InChIKeyIEYYCNFDKZGUHG-GXDHUFHOSA-N
XLogP1.77
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one?
The IUPAC name of 2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one (CID 88619349) is 2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one.
What is the SMILES notation for 2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one?
The canonical SMILES for 2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one is CCC(=O)/C(C)=N/CCCNC(C)(C)C(C)=O.
What is the InChIKey of 2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one?
The InChIKey is IEYYCNFDKZGUHG-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-6-12(17)10(2)14-8-7-9-15-13(4,5)11(3)16/h15H,6-9H2,1-5H3/b14-10+.
What are the key properties of 2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one?
2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one has a molecular weight of 240.35 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one is sourced from PubChem (CID 88619349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).