1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea

C21H29FN2O2 — CID 112832105

IUPAC1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea
SMILESO=C(NCCCCOc1ccc(F)cc1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H29FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-21(25)24-20-16-10-14-9-15(12-16)13-17(20)11-14/h3-6,14-17,20H,1-2,7-13H2,(H2,23,24,25)
InChIKeyLZJJRNYDXPQMFT-UHFFFAOYSA-N
MW360.47 g/mol
LogP4.11
Rot. Bonds7

About 1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea

1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea (PubChem CID 112832105) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea
PubChem CID112832105
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea
SMILESO=C(NCCCCOc1ccc(F)cc1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H29FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-21(25)24-20-16-10-14-9-15(12-16)13-17(20)11-14/h3-6,14-17,20H,1-2,7-13H2,(H2,23,24,25)
InChIKeyLZJJRNYDXPQMFT-UHFFFAOYSA-N
XLogP4.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
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-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea?
The IUPAC name of 1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea (CID 112832105) is 1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea.
What is the SMILES notation for 1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea?
The canonical SMILES for 1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea is O=C(NCCCCOc1ccc(F)cc1)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea?
The InChIKey is LZJJRNYDXPQMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-21(25)24-20-16-10-14-9-15(12-16)13-17(20)11-14/h3-6,14-17,20H,1-2,7-13H2,(H2,23,24,25).
What are the key properties of 1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea?
1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea has a molecular weight of 360.47 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-[4-(4-fluorophenoxy)butyl]urea is sourced from PubChem (CID 112832105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).