1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea

C15H31N3O3 — CID 19598333

IUPAC1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea
SMILESCCCCCCN(OCC(O)CN1CCCCC1)C(N)=O
InChIInChI=1S/C15H31N3O3/c1-2-3-4-8-11-18(15(16)20)21-13-14(19)12-17-9-6-5-7-10-17/h14,19H,2-13H2,1H3,(H2,16,20)
InChIKeyWCLUARKQZVLOJC-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.73
Rot. Bonds10

About 1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea

1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea (PubChem CID 19598333) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea.

Molecular Properties

Compound Name1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea
PubChem CID19598333
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Name1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea
SMILESCCCCCCN(OCC(O)CN1CCCCC1)C(N)=O
InChIInChI=1S/C15H31N3O3/c1-2-3-4-8-11-18(15(16)20)21-13-14(19)12-17-9-6-5-7-10-17/h14,19H,2-13H2,1H3,(H2,16,20)
InChIKeyWCLUARKQZVLOJC-UHFFFAOYSA-N
XLogP1.73
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
The IUPAC name of 1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea (CID 19598333) is 1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea.
What is the SMILES notation for 1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
The canonical SMILES for 1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea is CCCCCCN(OCC(O)CN1CCCCC1)C(N)=O.
What is the InChIKey of 1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
The InChIKey is WCLUARKQZVLOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-2-3-4-8-11-18(15(16)20)21-13-14(19)12-17-9-6-5-7-10-17/h14,19H,2-13H2,1H3,(H2,16,20).
What are the key properties of 1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea has a molecular weight of 301.43 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea is sourced from PubChem (CID 19598333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).