1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea

C13H28N2O2 — CID 22381415

IUPAC1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea
SMILESCCCCNC(=O)NCC(CC)C(O)CCC
InChIInChI=1S/C13H28N2O2/c1-4-7-9-14-13(17)15-10-11(6-3)12(16)8-5-2/h11-12,16H,4-10H2,1-3H3,(H2,14,15,17)
InChIKeyDFQKRHVNUDHVFC-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.27
Rot. Bonds9

About 1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea

1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea (PubChem CID 22381415) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea
PubChem CID22381415
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea
SMILESCCCCNC(=O)NCC(CC)C(O)CCC
InChIInChI=1S/C13H28N2O2/c1-4-7-9-14-13(17)15-10-11(6-3)12(16)8-5-2/h11-12,16H,4-10H2,1-3H3,(H2,14,15,17)
InChIKeyDFQKRHVNUDHVFC-UHFFFAOYSA-N
XLogP2.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-butyl-3-(2-ethyl-3-hydroxyhexyl)urea?
The IUPAC name of 1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea (CID 22381415) is 1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea.
What is the SMILES notation for 1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea?
The canonical SMILES for 1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea is CCCCNC(=O)NCC(CC)C(O)CCC.
What is the InChIKey of 1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea?
The InChIKey is DFQKRHVNUDHVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-4-7-9-14-13(17)15-10-11(6-3)12(16)8-5-2/h11-12,16H,4-10H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea?
1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea has a molecular weight of 244.38 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-ethyl-3-hydroxyhexyl)urea is sourced from PubChem (CID 22381415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).