1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea

C19H25FN2O — CID 2982729

IUPAC1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25FN2O/c20-17-3-1-13(2-4-17)5-6-21-18(23)22-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16H,5-12H2,(H2,21,22,23)
InChIKeyBRLDBBSWQZXXNW-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.64
Rot. Bonds4

About 1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea

1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 2982729) has the molecular formula C19H25FN2O and a molecular weight of 316.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID2982729
Molecular FormulaC19H25FN2O
Molecular Weight316.42 g/mol
Exact Mass316.20
IUPAC Name1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25FN2O/c20-17-3-1-13(2-4-17)5-6-21-18(23)22-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16H,5-12H2,(H2,21,22,23)
InChIKeyBRLDBBSWQZXXNW-UHFFFAOYSA-N
XLogP3.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea (CID 2982729) is 1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea is O=C(NCCc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is BRLDBBSWQZXXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O/c20-17-3-1-13(2-4-17)5-6-21-18(23)22-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16H,5-12H2,(H2,21,22,23).
What are the key properties of 1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea?
1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 316.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 2982729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).