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

C21H25FN2O2 — CID 16756391

IUPAC1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea
SMILESO=C(NCC#CCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-20(25)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h3-6,15-17H,7-14H2,(H2,23,24,25)
InChIKeyUPNMKDFJIDOHBC-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.48
Rot. Bonds4

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

1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea (PubChem CID 16756391) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea
PubChem CID16756391
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea
SMILESO=C(NCC#CCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-20(25)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h3-6,15-17H,7-14H2,(H2,23,24,25)
InChIKeyUPNMKDFJIDOHBC-UHFFFAOYSA-N
XLogP3.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea (CID 16756391) is 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea is O=C(NCC#CCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea?
The InChIKey is UPNMKDFJIDOHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-20(25)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h3-6,15-17H,7-14H2,(H2,23,24,25).
What are the key properties of 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea?
1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea has a molecular weight of 356.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)but-2-ynyl]urea is sourced from PubChem (CID 16756391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).