1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea

C21H43N3O3 — CID 87548200

IUPAC1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea
SMILESCCCCCCNC(=O)N(CCCCCC)OCC(O)CN1CCCCC1
InChIInChI=1S/C21H43N3O3/c1-3-5-7-10-14-22-21(26)24(17-13-8-6-4-2)27-19-20(25)18-23-15-11-9-12-16-23/h20,25H,3-19H2,1-2H3,(H,22,26)
InChIKeyGLKMJUCOTUQDDP-UHFFFAOYSA-N
MW385.59 g/mol
LogP3.94
Rot. Bonds15

About 1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea

1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea (PubChem CID 87548200) has the molecular formula C21H43N3O3 and a molecular weight of 385.59 g/mol. Its IUPAC name is 1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea.

Molecular Properties

Compound Name1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea
PubChem CID87548200
Molecular FormulaC21H43N3O3
Molecular Weight385.59 g/mol
Exact Mass385.33
IUPAC Name1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea
SMILESCCCCCCNC(=O)N(CCCCCC)OCC(O)CN1CCCCC1
InChIInChI=1S/C21H43N3O3/c1-3-5-7-10-14-22-21(26)24(17-13-8-6-4-2)27-19-20(25)18-23-15-11-9-12-16-23/h20,25H,3-19H2,1-2H3,(H,22,26)
InChIKeyGLKMJUCOTUQDDP-UHFFFAOYSA-N
XLogP3.94
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 53.94
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 1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
The IUPAC name of 1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea (CID 87548200) is 1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea.
What is the SMILES notation for 1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
The canonical SMILES for 1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea is CCCCCCNC(=O)N(CCCCCC)OCC(O)CN1CCCCC1.
What is the InChIKey of 1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
The InChIKey is GLKMJUCOTUQDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N3O3/c1-3-5-7-10-14-22-21(26)24(17-13-8-6-4-2)27-19-20(25)18-23-15-11-9-12-16-23/h20,25H,3-19H2,1-2H3,(H,22,26).
What are the key properties of 1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea has a molecular weight of 385.59 g/mol, XLogP of 3.94, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexyl-1-(2-hydroxy-3-piperidin-1-ylpropoxy)urea is sourced from PubChem (CID 87548200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).