1-(2-ethylbutyl)-3-hexylurea

C13H28N2O — CID 11264674

IUPAC1-(2-ethylbutyl)-3-hexylurea
SMILESCCCCCCNC(=O)NCC(CC)CC
InChIInChI=1S/C13H28N2O/c1-4-7-8-9-10-14-13(16)15-11-12(5-2)6-3/h12H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyPSPVXKYMOFXAOI-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.30
Rot. Bonds9

About 1-(2-ethylbutyl)-3-hexylurea

1-(2-ethylbutyl)-3-hexylurea (PubChem CID 11264674) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-3-hexylurea.

Molecular Properties

Compound Name1-(2-ethylbutyl)-3-hexylurea
PubChem CID11264674
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-(2-ethylbutyl)-3-hexylurea
SMILESCCCCCCNC(=O)NCC(CC)CC
InChIInChI=1S/C13H28N2O/c1-4-7-8-9-10-14-13(16)15-11-12(5-2)6-3/h12H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyPSPVXKYMOFXAOI-UHFFFAOYSA-N
XLogP3.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-3-hexylurea?
The IUPAC name of 1-(2-ethylbutyl)-3-hexylurea (CID 11264674) is 1-(2-ethylbutyl)-3-hexylurea.
What is the SMILES notation for 1-(2-ethylbutyl)-3-hexylurea?
The canonical SMILES for 1-(2-ethylbutyl)-3-hexylurea is CCCCCCNC(=O)NCC(CC)CC.
What is the InChIKey of 1-(2-ethylbutyl)-3-hexylurea?
The InChIKey is PSPVXKYMOFXAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-4-7-8-9-10-14-13(16)15-11-12(5-2)6-3/h12H,4-11H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(2-ethylbutyl)-3-hexylurea?
1-(2-ethylbutyl)-3-hexylurea has a molecular weight of 228.38 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-3-hexylurea is sourced from PubChem (CID 11264674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).