1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea

C22H25BrN4O2 — CID 166632565

IUPAC1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea
SMILESO=C(Nc1ccc(Br)cc1)NC1CCN(C2CCN(Cc3ccccc3)C2)C1=O
InChIInChI=1S/C22H25BrN4O2/c23-17-6-8-18(9-7-17)24-22(29)25-20-11-13-27(21(20)28)19-10-12-26(15-19)14-16-4-2-1-3-5-16/h1-9,19-20H,10-15H2,(H2,24,25,29)
InChIKeyJEJOJVXORKVRDL-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.45
Rot. Bonds5

About 1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea

1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea (PubChem CID 166632565) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea
PubChem CID166632565
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC Name1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea
SMILESO=C(Nc1ccc(Br)cc1)NC1CCN(C2CCN(Cc3ccccc3)C2)C1=O
InChIInChI=1S/C22H25BrN4O2/c23-17-6-8-18(9-7-17)24-22(29)25-20-11-13-27(21(20)28)19-10-12-26(15-19)14-16-4-2-1-3-5-16/h1-9,19-20H,10-15H2,(H2,24,25,29)
InChIKeyJEJOJVXORKVRDL-UHFFFAOYSA-N
XLogP3.45
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea?
The IUPAC name of 1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea (CID 166632565) is 1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea?
The canonical SMILES for 1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea is O=C(Nc1ccc(Br)cc1)NC1CCN(C2CCN(Cc3ccccc3)C2)C1=O.
What is the InChIKey of 1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea?
The InChIKey is JEJOJVXORKVRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2/c23-17-6-8-18(9-7-17)24-22(29)25-20-11-13-27(21(20)28)19-10-12-26(15-19)14-16-4-2-1-3-5-16/h1-9,19-20H,10-15H2,(H2,24,25,29).
What are the key properties of 1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea?
1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea has a molecular weight of 457.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzylpyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-3-(4-bromophenyl)urea is sourced from PubChem (CID 166632565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).