1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C21H32N4O — CID 25389337

IUPAC1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1)Nc1ccccc1
InChIInChI=1S/C21H32N4O/c26-21(23-19-7-3-1-4-8-19)22-14-20-13-17-9-12-25(20)16-18(17)15-24-10-5-2-6-11-24/h1,3-4,7-8,17-18,20H,2,5-6,9-16H2,(H2,22,23,26)/t17-,18-,20+/m0/s1
InChIKeyLGIPYZLWHJZCHU-CMKODMSKSA-N
MW356.51 g/mol
LogP3.00
Rot. Bonds5

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

1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 25389337) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID25389337
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1)Nc1ccccc1
InChIInChI=1S/C21H32N4O/c26-21(23-19-7-3-1-4-8-19)22-14-20-13-17-9-12-25(20)16-18(17)15-24-10-5-2-6-11-24/h1,3-4,7-8,17-18,20H,2,5-6,9-16H2,(H2,22,23,26)/t17-,18-,20+/m0/s1
InChIKeyLGIPYZLWHJZCHU-CMKODMSKSA-N
XLogP3.00
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 25389337) is 1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is LGIPYZLWHJZCHU-CMKODMSKSA-N. The full InChI is InChI=1S/C21H32N4O/c26-21(23-19-7-3-1-4-8-19)22-14-20-13-17-9-12-25(20)16-18(17)15-24-10-5-2-6-11-24/h1,3-4,7-8,17-18,20H,2,5-6,9-16H2,(H2,22,23,26)/t17-,18-,20+/m0/s1.
What are the key properties of 1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 356.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 25389337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).