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

C13H28N2O — CID 58798763

IUPAC1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)NC(C)(C)C
InChIInChI=1S/C13H28N2O/c1-11(2,3)9-13(7,8)15-10(16)14-12(4,5)6/h9H2,1-8H3,(H2,14,15,16)
InChIKeyZSLHPLWVLCJANN-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.30
Rot. Bonds2

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

1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 58798763) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID58798763
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)NC(C)(C)C
InChIInChI=1S/C13H28N2O/c1-11(2,3)9-13(7,8)15-10(16)14-12(4,5)6/h9H2,1-8H3,(H2,14,15,16)
InChIKeyZSLHPLWVLCJANN-UHFFFAOYSA-N
XLogP3.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-4-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 62049861
3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
CID 79788617
3-(tert-butylcarbamoylamino)-3-methylbutanamide
CID 106096156
(2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
CID 78974776
1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108911441
2-hydroxy-2-methyl-3-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
CID 66177435
N-tert-butyl-5-(tert-butylcarbamoylamino)-2,2,5-trimethylhexanamide
CID 139447381
2-amino-3,3-dimethyl-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 76887560
N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 22558493
ethane;2,2,4,4-tetramethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 144952637
N-(2,4,4-trimethylpentan-2-yl)prop-2-ynamide
CID 130748573
1-tert-butyl-3-(2-iodopropan-2-yl)urea
CID 130444075

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea (CID 58798763) is 1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is ZSLHPLWVLCJANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11(2,3)9-13(7,8)15-10(16)14-12(4,5)6/h9H2,1-8H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea?
1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 228.38 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 58798763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).