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

C17H25N3O — CID 40724409

IUPAC1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1
InChIInChI=1S/C17H25N3O/c1-2-13-12-20-9-8-14(13)10-16(20)11-18-17(21)19-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H2,18,19,21)/t13-,14-,16+/m0/s1
InChIKeyAWWFFQQKMRFNDL-OFQRWUPVSA-N
MW287.41 g/mol
LogP2.93
Rot. Bonds4

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

1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (PubChem CID 40724409) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
PubChem CID40724409
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1
InChIInChI=1S/C17H25N3O/c1-2-13-12-20-9-8-14(13)10-16(20)11-18-17(21)19-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H2,18,19,21)/t13-,14-,16+/m0/s1
InChIKeyAWWFFQQKMRFNDL-OFQRWUPVSA-N
XLogP2.93
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (CID 40724409) is 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The InChIKey is AWWFFQQKMRFNDL-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H25N3O/c1-2-13-12-20-9-8-14(13)10-16(20)11-18-17(21)19-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H2,18,19,21)/t13-,14-,16+/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea has a molecular weight of 287.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 40724409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).