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

C17H24BrN3O — CID 11943316

IUPAC1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H24BrN3O/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/h3-6,12-13,16H,2,7-11H2,1H3,(H2,19,20,22)/t12-,13-,16+/m0/s1
InChIKeyZVTILUSQLGIBAF-HEHGZKQESA-N
MW366.30 g/mol
LogP3.69
Rot. Bonds4

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

1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 11943316) has the molecular formula C17H24BrN3O and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID11943316
Molecular FormulaC17H24BrN3O
Molecular Weight366.30 g/mol
Exact Mass365.11
IUPAC Name1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H24BrN3O/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/h3-6,12-13,16H,2,7-11H2,1H3,(H2,19,20,22)/t12-,13-,16+/m0/s1
InChIKeyZVTILUSQLGIBAF-HEHGZKQESA-N
XLogP3.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 11943316) is 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is CC[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-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is ZVTILUSQLGIBAF-HEHGZKQESA-N. The full InChI is InChI=1S/C17H24BrN3O/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/h3-6,12-13,16H,2,7-11H2,1H3,(H2,19,20,22)/t12-,13-,16+/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(4-bromophenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 366.30 g/mol, XLogP of 3.69, 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-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 11943316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).