3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one

C13H27N3O2 — CID 18929156

IUPAC3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one
SMILESCC(=O)C(C)(C)NCCN(C)NC(C)(C)C(C)=O
InChIInChI=1S/C13H27N3O2/c1-10(17)12(3,4)14-8-9-16(7)15-13(5,6)11(2)18/h14-15H,8-9H2,1-7H3
InChIKeyOJSICLYNBRCQQW-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.75
Rot. Bonds8

About 3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one

3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one (PubChem CID 18929156) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one.

Molecular Properties

Compound Name3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one
PubChem CID18929156
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one
SMILESCC(=O)C(C)(C)NCCN(C)NC(C)(C)C(C)=O
InChIInChI=1S/C13H27N3O2/c1-10(17)12(3,4)14-8-9-16(7)15-13(5,6)11(2)18/h14-15H,8-9H2,1-7H3
InChIKeyOJSICLYNBRCQQW-UHFFFAOYSA-N
XLogP0.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one?
The IUPAC name of 3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one (CID 18929156) is 3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one.
What is the SMILES notation for 3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one?
The canonical SMILES for 3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one is CC(=O)C(C)(C)NCCN(C)NC(C)(C)C(C)=O.
What is the InChIKey of 3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one?
The InChIKey is OJSICLYNBRCQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-10(17)12(3,4)14-8-9-16(7)15-13(5,6)11(2)18/h14-15H,8-9H2,1-7H3.
What are the key properties of 3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one?
3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one has a molecular weight of 257.38 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-[methyl-[(2-methyl-3-oxobutan-2-yl)amino]amino]ethylamino]butan-2-one is sourced from PubChem (CID 18929156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).