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

C14H18BrN3O2 — CID 2967032

IUPAC1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCCC1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O2/c15-11-4-6-12(7-5-11)17-14(20)16-8-2-10-18-9-1-3-13(18)19/h4-7H,1-3,8-10H2,(H2,16,17,20)
InChIKeyGGZRZVYWAVMFBD-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.58
Rot. Bonds5

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

1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (PubChem CID 2967032) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
PubChem CID2967032
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCCC1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O2/c15-11-4-6-12(7-5-11)17-14(20)16-8-2-10-18-9-1-3-13(18)19/h4-7H,1-3,8-10H2,(H2,16,17,20)
InChIKeyGGZRZVYWAVMFBD-UHFFFAOYSA-N
XLogP2.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (CID 2967032) is 1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is O=C(NCCCN1CCCC1=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The InChIKey is GGZRZVYWAVMFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c15-11-4-6-12(7-5-11)17-14(20)16-8-2-10-18-9-1-3-13(18)19/h4-7H,1-3,8-10H2,(H2,16,17,20).
What are the key properties of 1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea has a molecular weight of 340.22 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is sourced from PubChem (CID 2967032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).