3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea

C20H31N3O — CID 650752

IUPAC3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H31N3O/c1-3-22(4-2)20(24)21-17-13-18-11-8-12-19(14-17)23(18)15-16-9-6-5-7-10-16/h5-7,9-10,17-19H,3-4,8,11-15H2,1-2H3,(H,21,24)
InChIKeyVBNOHHLYJMSZEV-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.62
Rot. Bonds5

About 3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea

3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea (PubChem CID 650752) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea
PubChem CID650752
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H31N3O/c1-3-22(4-2)20(24)21-17-13-18-11-8-12-19(14-17)23(18)15-16-9-6-5-7-10-16/h5-7,9-10,17-19H,3-4,8,11-15H2,1-2H3,(H,21,24)
InChIKeyVBNOHHLYJMSZEV-UHFFFAOYSA-N
XLogP3.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea?
The IUPAC name of 3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea (CID 650752) is 3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea.
What is the SMILES notation for 3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea?
The canonical SMILES for 3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea is CCN(CC)C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea?
The InChIKey is VBNOHHLYJMSZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-3-22(4-2)20(24)21-17-13-18-11-8-12-19(14-17)23(18)15-16-9-6-5-7-10-16/h5-7,9-10,17-19H,3-4,8,11-15H2,1-2H3,(H,21,24).
What are the key properties of 3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea?
3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea has a molecular weight of 329.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,1-diethylurea is sourced from PubChem (CID 650752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).