3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea

C18H18FN3O2 — CID 20901344

IUPAC3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea
SMILESCCCN(C(=O)NCc1noc2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O2/c1-2-11-22(14-9-7-13(19)8-10-14)18(23)20-12-16-15-5-3-4-6-17(15)24-21-16/h3-10H,2,11-12H2,1H3,(H,20,23)
InChIKeyXDAZEFCNATWLFH-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.09
Rot. Bonds5

About 3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea

3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea (PubChem CID 20901344) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea
PubChem CID20901344
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea
SMILESCCCN(C(=O)NCc1noc2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O2/c1-2-11-22(14-9-7-13(19)8-10-14)18(23)20-12-16-15-5-3-4-6-17(15)24-21-16/h3-10H,2,11-12H2,1H3,(H,20,23)
InChIKeyXDAZEFCNATWLFH-UHFFFAOYSA-N
XLogP4.09
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea?
The IUPAC name of 3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea (CID 20901344) is 3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea.
What is the SMILES notation for 3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea?
The canonical SMILES for 3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea is CCCN(C(=O)NCc1noc2ccccc12)c1ccc(F)cc1.
What is the InChIKey of 3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea?
The InChIKey is XDAZEFCNATWLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-2-11-22(14-9-7-13(19)8-10-14)18(23)20-12-16-15-5-3-4-6-17(15)24-21-16/h3-10H,2,11-12H2,1H3,(H,20,23).
What are the key properties of 3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea?
3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea has a molecular weight of 327.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-ylmethyl)-1-(4-fluorophenyl)-1-propylurea is sourced from PubChem (CID 20901344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).