1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

C15H19BrFN3O2 — CID 47065761

IUPAC1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCCc1ccc(F)c(Br)c1)NCC(=O)N1CCCC1
InChIInChI=1S/C15H19BrFN3O2/c16-12-9-11(3-4-13(12)17)5-6-18-15(22)19-10-14(21)20-7-1-2-8-20/h3-4,9H,1-2,5-8,10H2,(H2,18,19,22)
InChIKeyCDHOQSPXCJMHRX-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.05
Rot. Bonds5

About 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (PubChem CID 47065761) has the molecular formula C15H19BrFN3O2 and a molecular weight of 372.24 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
PubChem CID47065761
Molecular FormulaC15H19BrFN3O2
Molecular Weight372.24 g/mol
Exact Mass371.06
IUPAC Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCCc1ccc(F)c(Br)c1)NCC(=O)N1CCCC1
InChIInChI=1S/C15H19BrFN3O2/c16-12-9-11(3-4-13(12)17)5-6-18-15(22)19-10-14(21)20-7-1-2-8-20/h3-4,9H,1-2,5-8,10H2,(H2,18,19,22)
InChIKeyCDHOQSPXCJMHRX-UHFFFAOYSA-N
XLogP2.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (CID 47065761) is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is O=C(NCCc1ccc(F)c(Br)c1)NCC(=O)N1CCCC1.
What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is CDHOQSPXCJMHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3O2/c16-12-9-11(3-4-13(12)17)5-6-18-15(22)19-10-14(21)20-7-1-2-8-20/h3-4,9H,1-2,5-8,10H2,(H2,18,19,22).
What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 372.24 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 47065761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).