1-butyl-3-(5-hydroxy-4-methylpentyl)urea

C11H24N2O2 — CID 103859737

IUPAC1-butyl-3-(5-hydroxy-4-methylpentyl)urea
SMILESCCCCNC(=O)NCCCC(C)CO
InChIInChI=1S/C11H24N2O2/c1-3-4-7-12-11(15)13-8-5-6-10(2)9-14/h10,14H,3-9H2,1-2H3,(H2,12,13,15)
InChIKeyRFFCNSZMRYBTKS-UHFFFAOYSA-N
MW216.32 g/mol
LogP1.49
Rot. Bonds8

About 1-butyl-3-(5-hydroxy-4-methylpentyl)urea

1-butyl-3-(5-hydroxy-4-methylpentyl)urea (PubChem CID 103859737) has the molecular formula C11H24N2O2 and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-butyl-3-(5-hydroxy-4-methylpentyl)urea.

Molecular Properties

Compound Name1-butyl-3-(5-hydroxy-4-methylpentyl)urea
PubChem CID103859737
Molecular FormulaC11H24N2O2
Molecular Weight216.32 g/mol
Exact Mass216.18
IUPAC Name1-butyl-3-(5-hydroxy-4-methylpentyl)urea
SMILESCCCCNC(=O)NCCCC(C)CO
InChIInChI=1S/C11H24N2O2/c1-3-4-7-12-11(15)13-8-5-6-10(2)9-14/h10,14H,3-9H2,1-2H3,(H2,12,13,15)
InChIKeyRFFCNSZMRYBTKS-UHFFFAOYSA-N
XLogP1.49
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 51.49
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-(5-hydroxy-4-methylpentyl)urea?
The IUPAC name of 1-butyl-3-(5-hydroxy-4-methylpentyl)urea (CID 103859737) is 1-butyl-3-(5-hydroxy-4-methylpentyl)urea.
What is the SMILES notation for 1-butyl-3-(5-hydroxy-4-methylpentyl)urea?
The canonical SMILES for 1-butyl-3-(5-hydroxy-4-methylpentyl)urea is CCCCNC(=O)NCCCC(C)CO.
What is the InChIKey of 1-butyl-3-(5-hydroxy-4-methylpentyl)urea?
The InChIKey is RFFCNSZMRYBTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2/c1-3-4-7-12-11(15)13-8-5-6-10(2)9-14/h10,14H,3-9H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-butyl-3-(5-hydroxy-4-methylpentyl)urea?
1-butyl-3-(5-hydroxy-4-methylpentyl)urea has a molecular weight of 216.32 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(5-hydroxy-4-methylpentyl)urea is sourced from PubChem (CID 103859737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).