1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

C24H31N3O — CID 1461532

IUPAC1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCCCN1[C@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1-c1ccccc1)C2
InChIInChI=1S/C24H31N3O/c1-2-15-27-20-11-8-12-21(27)17-19(16-20)25-24(28)26-23-14-7-6-13-22(23)18-9-4-3-5-10-18/h3-7,9-10,13-14,19-21H,2,8,11-12,15-17H2,1H3,(H2,25,26,28)/t20-,21-/m0/s1
InChIKeyBNRPQFNYNUTOIG-SFTDATJTSA-N
MW377.53 g/mol
LogP5.27
Rot. Bonds5

About 1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 1461532) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID1461532
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCCCN1[C@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1-c1ccccc1)C2
InChIInChI=1S/C24H31N3O/c1-2-15-27-20-11-8-12-21(27)17-19(16-20)25-24(28)26-23-14-7-6-13-22(23)18-9-4-3-5-10-18/h3-7,9-10,13-14,19-21H,2,8,11-12,15-17H2,1H3,(H2,25,26,28)/t20-,21-/m0/s1
InChIKeyBNRPQFNYNUTOIG-SFTDATJTSA-N
XLogP5.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 1461532) is 1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is CCCN1[C@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1-c1ccccc1)C2.
What is the InChIKey of 1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is BNRPQFNYNUTOIG-SFTDATJTSA-N. The full InChI is InChI=1S/C24H31N3O/c1-2-15-27-20-11-8-12-21(27)17-19(16-20)25-24(28)26-23-14-7-6-13-22(23)18-9-4-3-5-10-18/h3-7,9-10,13-14,19-21H,2,8,11-12,15-17H2,1H3,(H2,25,26,28)/t20-,21-/m0/s1.
What are the key properties of 1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 377.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 1461532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).