1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C17H22BrN3O — CID 11943101

IUPAC1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O/c1-2-12-11-21-8-7-13(12)9-16(21)10-19-17(22)20-15-5-3-14(18)4-6-15/h2-6,12-13,16H,1,7-11H2,(H2,19,20,22)/t12-,13-,16+/m0/s1
InChIKeyBBEXUNRGQJNLIM-HEHGZKQESA-N
MW364.29 g/mol
LogP3.47
Rot. Bonds4

About 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 11943101) has the molecular formula C17H22BrN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID11943101
Molecular FormulaC17H22BrN3O
Molecular Weight364.29 g/mol
Exact Mass363.09
IUPAC Name1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O/c1-2-12-11-21-8-7-13(12)9-16(21)10-19-17(22)20-15-5-3-14(18)4-6-15/h2-6,12-13,16H,1,7-11H2,(H2,19,20,22)/t12-,13-,16+/m0/s1
InChIKeyBBEXUNRGQJNLIM-HEHGZKQESA-N
XLogP3.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 11943101) is 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is BBEXUNRGQJNLIM-HEHGZKQESA-N. The full InChI is InChI=1S/C17H22BrN3O/c1-2-12-11-21-8-7-13(12)9-16(21)10-19-17(22)20-15-5-3-14(18)4-6-15/h2-6,12-13,16H,1,7-11H2,(H2,19,20,22)/t12-,13-,16+/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 364.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 11943101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).