1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea

C18H26FN3O2 — CID 111336700

IUPAC1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea
SMILESCC=CCCNC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1
InChIInChI=1S/C18H26FN3O2/c1-2-3-4-9-20-18(24)21-13-14-5-6-17(16(19)12-14)22-10-7-15(23)8-11-22/h2-3,5-6,12,15,23H,4,7-11,13H2,1H3,(H2,20,21,24)
InChIKeyYUEJBCANUYJBTD-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.55
Rot. Bonds6

About 1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea

1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea (PubChem CID 111336700) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea
PubChem CID111336700
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea
SMILESCC=CCCNC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1
InChIInChI=1S/C18H26FN3O2/c1-2-3-4-9-20-18(24)21-13-14-5-6-17(16(19)12-14)22-10-7-15(23)8-11-22/h2-3,5-6,12,15,23H,4,7-11,13H2,1H3,(H2,20,21,24)
InChIKeyYUEJBCANUYJBTD-UHFFFAOYSA-N
XLogP2.55
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea?
The IUPAC name of 1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea (CID 111336700) is 1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea.
What is the SMILES notation for 1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea?
The canonical SMILES for 1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea is CC=CCCNC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1.
What is the InChIKey of 1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea?
The InChIKey is YUEJBCANUYJBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-2-3-4-9-20-18(24)21-13-14-5-6-17(16(19)12-14)22-10-7-15(23)8-11-22/h2-3,5-6,12,15,23H,4,7-11,13H2,1H3,(H2,20,21,24).
What are the key properties of 1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea?
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea has a molecular weight of 335.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea is sourced from PubChem (CID 111336700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).