N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide

C15H17ClN4O — CID 10859701

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cc(Cl)cc2[nH]cnc12
InChIInChI=1S/C15H17ClN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21)
InChIKeyZSVQUSFCJUITKQ-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.04
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide (PubChem CID 10859701) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide
PubChem CID10859701
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cc(Cl)cc2[nH]cnc12
InChIInChI=1S/C15H17ClN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21)
InChIKeyZSVQUSFCJUITKQ-UHFFFAOYSA-N
XLogP2.04
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide (CID 10859701) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide is O=C(NC1CN2CCC1CC2)c1cc(Cl)cc2[nH]cnc12.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide?
The InChIKey is ZSVQUSFCJUITKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 10859701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).