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

C17H29N3O — CID 11943091

IUPAC1-cyclohexyl-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)NC1CCCCC1
InChIInChI=1S/C17H29N3O/c1-2-13-12-20-9-8-14(13)10-16(20)11-18-17(21)19-15-6-4-3-5-7-15/h2,13-16H,1,3-12H2,(H2,18,19,21)/t13-,14-,16+/m0/s1
InChIKeyOQBTXRGZQPVHBJ-OFQRWUPVSA-N
MW291.44 g/mol
LogP2.51
Rot. Bonds4

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

1-cyclohexyl-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 11943091) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID11943091
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-cyclohexyl-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)NC1CCCCC1
InChIInChI=1S/C17H29N3O/c1-2-13-12-20-9-8-14(13)10-16(20)11-18-17(21)19-15-6-4-3-5-7-15/h2,13-16H,1,3-12H2,(H2,18,19,21)/t13-,14-,16+/m0/s1
InChIKeyOQBTXRGZQPVHBJ-OFQRWUPVSA-N
XLogP2.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.51
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-cyclohexyl-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 11943091) is 1-cyclohexyl-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-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)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is OQBTXRGZQPVHBJ-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H29N3O/c1-2-13-12-20-9-8-14(13)10-16(20)11-18-17(21)19-15-6-4-3-5-7-15/h2,13-16H,1,3-12H2,(H2,18,19,21)/t13-,14-,16+/m0/s1.
What are the key properties of 1-cyclohexyl-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-cyclohexyl-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 291.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 11943091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).