1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea

C13H28N2O — CID 59576148

IUPAC1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea
SMILESCCNC(=O)NCCCC(C)(C)C(C)(C)C
InChIInChI=1S/C13H28N2O/c1-7-14-11(16)15-10-8-9-13(5,6)12(2,3)4/h7-10H2,1-6H3,(H2,14,15,16)
InChIKeyHTHNJXNBVYMYEB-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.16
Rot. Bonds5

About 1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea

1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea (PubChem CID 59576148) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea.

Molecular Properties

Compound Name1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea
PubChem CID59576148
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea
SMILESCCNC(=O)NCCCC(C)(C)C(C)(C)C
InChIInChI=1S/C13H28N2O/c1-7-14-11(16)15-10-8-9-13(5,6)12(2,3)4/h7-10H2,1-6H3,(H2,14,15,16)
InChIKeyHTHNJXNBVYMYEB-UHFFFAOYSA-N
XLogP3.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111470783
1-ethyl-3-[5-(ethylcarbamoylamino)pentyl]urea
CID 131888361
ethyl N-(4,4,5,5-tetramethylhexyl)carbamate
CID 59093404
1,3-diethylurea;ethane
CID 142885504
1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane
CID 162179209
1-[3-(butylamino)propyl]-3-ethylurea
CID 22381484
1-(3-ethoxypropyl)-3-ethylurea
CID 108890430
1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate
CID 175591595
1-ethyl-3-(3-methylsulfonylpropyl)urea
CID 47481210
1-butyl-3-(4,4,4-trifluorobutyl)urea
CID 115663087
1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid
CID 87130105
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea?
The IUPAC name of 1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea (CID 59576148) is 1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea.
What is the SMILES notation for 1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea?
The canonical SMILES for 1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea is CCNC(=O)NCCCC(C)(C)C(C)(C)C.
What is the InChIKey of 1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea?
The InChIKey is HTHNJXNBVYMYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-7-14-11(16)15-10-8-9-13(5,6)12(2,3)4/h7-10H2,1-6H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea?
1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea has a molecular weight of 228.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4,4,5,5-tetramethylhexyl)urea is sourced from PubChem (CID 59576148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).