3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea

C20H32N3O+ — CID 50937696

IUPAC3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1C[C@H]2CCC[C@H](C1)[NH+]2Cc1ccccc1
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)/p+1/t18-,19-/m1/s1
InChIKeyVBNOHHLYJMSZEV-RTBURBONSA-O
MW330.50 g/mol
LogP2.21
Rot. Bonds5

About 3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea

3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea (PubChem CID 50937696) has the molecular formula C20H32N3O+ and a molecular weight of 330.50 g/mol. Its IUPAC name is 3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea
PubChem CID50937696
Molecular FormulaC20H32N3O+
Molecular Weight330.50 g/mol
Exact Mass330.25
IUPAC Name3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1C[C@H]2CCC[C@H](C1)[NH+]2Cc1ccccc1
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)/p+1/t18-,19-/m1/s1
InChIKeyVBNOHHLYJMSZEV-RTBURBONSA-O
XLogP2.21
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea?
The IUPAC name of 3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea (CID 50937696) is 3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea is CCN(CC)C(=O)NC1C[C@H]2CCC[C@H](C1)[NH+]2Cc1ccccc1.
What is the InChIKey of 3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea?
The InChIKey is VBNOHHLYJMSZEV-RTBURBONSA-O. 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)/p+1/t18-,19-/m1/s1.
What are the key properties of 3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea?
3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea has a molecular weight of 330.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea is sourced from PubChem (CID 50937696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).