3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea

C13H28N2O2 — CID 111435289

IUPAC3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NC(C)CCC(C)(C)C
InChIInChI=1S/C13H28N2O2/c1-6-15(9-10-16)12(17)14-11(2)7-8-13(3,4)5/h11,16H,6-10H2,1-5H3,(H,14,17)
InChIKeyUYNWGRUHVWLFLA-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.22
Rot. Bonds6

About 3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea

3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea (PubChem CID 111435289) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea
PubChem CID111435289
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NC(C)CCC(C)(C)C
InChIInChI=1S/C13H28N2O2/c1-6-15(9-10-16)12(17)14-11(2)7-8-13(3,4)5/h11,16H,6-10H2,1-5H3,(H,14,17)
InChIKeyUYNWGRUHVWLFLA-UHFFFAOYSA-N
XLogP2.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[ethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
CID 61208407
6-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylheptanoic acid
CID 65289849
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976504
2-[[[ethyl(2-hydroxyethyl)carbamoyl]amino]methyl]-4,4-dimethylpentanoic acid
CID 107474068
1,1-diethyl-3-heptan-2-ylurea
CID 78889279
(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]propanoic acid
CID 104861849
(2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61425891
1-ethyl-1-(2-hydroxyethyl)-3-(1-naphthalen-2-ylpropan-2-yl)urea
CID 110922200
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826443
2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61207451
1-butyl-1-(2-hydroxyethyl)-3-propan-2-ylurea
CID 60781183
2-acetamido-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 60670670

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea (CID 111435289) is 3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea is CCN(CCO)C(=O)NC(C)CCC(C)(C)C.
What is the InChIKey of 3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea?
The InChIKey is UYNWGRUHVWLFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-6-15(9-10-16)12(17)14-11(2)7-8-13(3,4)5/h11,16H,6-10H2,1-5H3,(H,14,17).
What are the key properties of 3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea?
3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea has a molecular weight of 244.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethylhexan-2-yl)-1-ethyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 111435289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).