1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C21H29N5O — CID 40780236

About 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 40780236) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
• PubChem CID: 40780236
• Molecular Formula: C21H29N5O
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.24
• IUPAC Name: 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
• SMILES: C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1
• InChI: InChI=1S/C21H29N5O/c1-3-8-25(2)14-18-15-26-9-7-17(18)11-20(26)13-23-21(27)24-19-6-4-5-16(10-19)12-22/h3-6,10,17-18,20H,1,7-9,11,13-15H2,2H3,(H2,23,24,27)/t17-,18-,20+/m0/s1
• InChIKey: CDUONHWQCWWVGH-CMKODMSKSA-N
• XLogP: 2.51
• TPSA: 71.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.50
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

The IUPAC name of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 40780236) is 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

What is the SMILES notation for 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

The canonical SMILES for 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1.

What is the InChIKey of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

The InChIKey is CDUONHWQCWWVGH-CMKODMSKSA-N. The full InChI is InChI=1S/C21H29N5O/c1-3-8-25(2)14-18-15-26-9-7-17(18)11-20(26)13-23-21(27)24-19-6-4-5-16(10-19)12-22/h3-6,10,17-18,20H,1,7-9,11,13-15H2,2H3,(H2,23,24,27)/t17-,18-,20+/m0/s1.

What are the key properties of 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 367.50 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 40780236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).