(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate

C17H21N3O2 — CID 4161870

IUPAC(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cccc3[nH]cnc13)C2
InChIInChI=1S/C17H21N3O2/c1-20-11-4-2-5-12(20)9-13(8-11)22-17(21)14-6-3-7-15-16(14)19-10-18-15/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,18,19)
InChIKeySBVUOEWNVMMLHY-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.73
Rot. Bonds2

About (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate (PubChem CID 4161870) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate
PubChem CID4161870
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cccc3[nH]cnc13)C2
InChIInChI=1S/C17H21N3O2/c1-20-11-4-2-5-12(20)9-13(8-11)22-17(21)14-6-3-7-15-16(14)19-10-18-15/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,18,19)
InChIKeySBVUOEWNVMMLHY-UHFFFAOYSA-N
XLogP2.73
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate?
The IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate (CID 4161870) is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate.
What is the SMILES notation for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate?
The canonical SMILES for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate is CN1C2CCCC1CC(OC(=O)c1cccc3[nH]cnc13)C2.
What is the InChIKey of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate?
The InChIKey is SBVUOEWNVMMLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-20-11-4-2-5-12(20)9-13(8-11)22-17(21)14-6-3-7-15-16(14)19-10-18-15/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,18,19).
What are the key properties of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate?
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 4161870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).