1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea

C24H32FN3O3 — CID 18623185

IUPAC1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea
SMILESO=C(Nc1ccccc1CO)NC1CCN(CCCOCCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H32FN3O3/c25-21-8-6-19(7-9-21)12-17-31-16-3-13-28-14-10-22(11-15-28)26-24(30)27-23-5-2-1-4-20(23)18-29/h1-2,4-9,22,29H,3,10-18H2,(H2,26,27,30)
InChIKeyUYAKGYKTWHGPHR-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.55
Rot. Bonds10

About 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea

1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea (PubChem CID 18623185) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea
PubChem CID18623185
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea
SMILESO=C(Nc1ccccc1CO)NC1CCN(CCCOCCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H32FN3O3/c25-21-8-6-19(7-9-21)12-17-31-16-3-13-28-14-10-22(11-15-28)26-24(30)27-23-5-2-1-4-20(23)18-29/h1-2,4-9,22,29H,3,10-18H2,(H2,26,27,30)
InChIKeyUYAKGYKTWHGPHR-UHFFFAOYSA-N
XLogP3.55
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea (CID 18623185) is 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea is O=C(Nc1ccccc1CO)NC1CCN(CCCOCCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea?
The InChIKey is UYAKGYKTWHGPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3/c25-21-8-6-19(7-9-21)12-17-31-16-3-13-28-14-10-22(11-15-28)26-24(30)27-23-5-2-1-4-20(23)18-29/h1-2,4-9,22,29H,3,10-18H2,(H2,26,27,30).
What are the key properties of 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea?
1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea has a molecular weight of 429.54 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[2-(4-fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 18623185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).