1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea

C17H23BrN4O2 — CID 166632530

IUPAC1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)NC1CCN(CC2CCNCC2)C1=O
InChIInChI=1S/C17H23BrN4O2/c18-13-1-3-14(4-2-13)20-17(24)21-15-7-10-22(16(15)23)11-12-5-8-19-9-6-12/h1-4,12,15,19H,5-11H2,(H2,20,21,24)
InChIKeyCRJXHFPQHQYVRK-UHFFFAOYSA-N
MW395.30 g/mol
LogP2.17
Rot. Bonds4

About 1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea

1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea (PubChem CID 166632530) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea
PubChem CID166632530
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Name1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)NC1CCN(CC2CCNCC2)C1=O
InChIInChI=1S/C17H23BrN4O2/c18-13-1-3-14(4-2-13)20-17(24)21-15-7-10-22(16(15)23)11-12-5-8-19-9-6-12/h1-4,12,15,19H,5-11H2,(H2,20,21,24)
InChIKeyCRJXHFPQHQYVRK-UHFFFAOYSA-N
XLogP2.17
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea (CID 166632530) is 1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea is O=C(Nc1ccc(Br)cc1)NC1CCN(CC2CCNCC2)C1=O.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea?
The InChIKey is CRJXHFPQHQYVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c18-13-1-3-14(4-2-13)20-17(24)21-15-7-10-22(16(15)23)11-12-5-8-19-9-6-12/h1-4,12,15,19H,5-11H2,(H2,20,21,24).
What are the key properties of 1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea?
1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea has a molecular weight of 395.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 166632530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).