2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide

C23H25IN4O2 — CID 69369475

IUPAC2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESCN(C)c1ccccc1-c1nc2c(C(=O)NC3C4CCN(CC4)C3I)cccc2o1
InChIInChI=1S/C23H25IN4O2/c1-27(2)17-8-4-3-6-15(17)23-26-20-16(7-5-9-18(20)30-23)22(29)25-19-14-10-12-28(13-11-14)21(19)24/h3-9,14,19,21H,10-13H2,1-2H3,(H,25,29)
InChIKeyHGQZVKZZXLZCNF-UHFFFAOYSA-N
MW516.38 g/mol
LogP4.15
Rot. Bonds4

About 2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide

2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 69369475) has the molecular formula C23H25IN4O2 and a molecular weight of 516.38 g/mol. Its IUPAC name is 2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
PubChem CID69369475
Molecular FormulaC23H25IN4O2
Molecular Weight516.38 g/mol
Exact Mass516.10
IUPAC Name2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESCN(C)c1ccccc1-c1nc2c(C(=O)NC3C4CCN(CC4)C3I)cccc2o1
InChIInChI=1S/C23H25IN4O2/c1-27(2)17-8-4-3-6-15(17)23-26-20-16(7-5-9-18(20)30-23)22(29)25-19-14-10-12-28(13-11-14)21(19)24/h3-9,14,19,21H,10-13H2,1-2H3,(H,25,29)
InChIKeyHGQZVKZZXLZCNF-UHFFFAOYSA-N
XLogP4.15
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide (CID 69369475) is 2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide is CN(C)c1ccccc1-c1nc2c(C(=O)NC3C4CCN(CC4)C3I)cccc2o1.
What is the InChIKey of 2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is HGQZVKZZXLZCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IN4O2/c1-27(2)17-8-4-3-6-15(17)23-26-20-16(7-5-9-18(20)30-23)22(29)25-19-14-10-12-28(13-11-14)21(19)24/h3-9,14,19,21H,10-13H2,1-2H3,(H,25,29).
What are the key properties of 2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide?
2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 516.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)phenyl]-N-(2-iodo-1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 69369475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).