1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea

C26H31FN2O2 — CID 57344291

IUPAC1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea
SMILESO=C(NCCC(Oc1ccc(F)cc1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31FN2O2/c27-22-6-8-23(9-7-22)31-24(21-4-2-1-3-5-21)10-11-28-25(30)29-26-15-18-12-19(16-26)14-20(13-18)17-26/h1-9,18-20,24H,10-17H2,(H2,28,29,30)
InChIKeyMTMCJZPVGOGFPE-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.60
Rot. Bonds7

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

1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea (PubChem CID 57344291) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea
PubChem CID57344291
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea
SMILESO=C(NCCC(Oc1ccc(F)cc1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31FN2O2/c27-22-6-8-23(9-7-22)31-24(21-4-2-1-3-5-21)10-11-28-25(30)29-26-15-18-12-19(16-26)14-20(13-18)17-26/h1-9,18-20,24H,10-17H2,(H2,28,29,30)
InChIKeyMTMCJZPVGOGFPE-UHFFFAOYSA-N
XLogP5.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea (CID 57344291) is 1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea is O=C(NCCC(Oc1ccc(F)cc1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea?
The InChIKey is MTMCJZPVGOGFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2/c27-22-6-8-23(9-7-22)31-24(21-4-2-1-3-5-21)10-11-28-25(30)29-26-15-18-12-19(16-26)14-20(13-18)17-26/h1-9,18-20,24H,10-17H2,(H2,28,29,30).
What are the key properties of 1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea?
1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea has a molecular weight of 422.54 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-(4-fluorophenoxy)-3-phenylpropyl]urea is sourced from PubChem (CID 57344291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).