1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea

C13H26N2O2 — CID 88922406

IUPAC1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea
SMILESCCC(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26N2O2/c1-8-9(16)10(12(2,3)4)14-11(17)15-13(5,6)7/h10H,8H2,1-7H3,(H2,14,15,17)
InChIKeyOFOLUFPSTZEEKO-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.48
Rot. Bonds3

About 1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea

1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea (PubChem CID 88922406) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea
PubChem CID88922406
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea
SMILESCCC(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26N2O2/c1-8-9(16)10(12(2,3)4)14-11(17)15-13(5,6)7/h10H,8H2,1-7H3,(H2,14,15,17)
InChIKeyOFOLUFPSTZEEKO-UHFFFAOYSA-N
XLogP2.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-(3-oxopentan-2-yl)urea
CID 64994030
(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61187872
(2S)-2-(tert-butylcarbamoylamino)-N-cyclopropyl-3,3-dimethylbutanamide
CID 173105917
1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea
CID 159105073
N-(2,2-dimethyl-4-oxohexan-3-yl)bicyclo[4.1.0]heptane-7-carboxamide;ethane
CID 145466520
1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115899161
2-cyclohexyl-N-(2,2-dimethyl-4-oxohexan-3-yl)acetamide;ethane
CID 145466352
1-tert-butyl-3-[1-(dimethylamino)-3-methylbutan-2-yl]urea
CID 115585870
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115693458
1-tert-butyl-3-(1-cyanobutan-2-yl)urea
CID 62646888
4-hydroxy-5,5-dimethylhexan-3-one
CID 12692178

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea?
The IUPAC name of 1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea (CID 88922406) is 1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea is CCC(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea?
The InChIKey is OFOLUFPSTZEEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-8-9(16)10(12(2,3)4)14-11(17)15-13(5,6)7/h10H,8H2,1-7H3,(H2,14,15,17).
What are the key properties of 1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea?
1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea has a molecular weight of 242.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea is sourced from PubChem (CID 88922406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).