N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide

C18H23ClN4O — CID 6604794

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide
SMILESCC(C)n1cnc2c(C(=O)N[C@H]3CN4CCC3CC4)cc(Cl)cc21
InChIInChI=1S/C18H23ClN4O/c1-11(2)23-10-20-17-14(7-13(19)8-16(17)23)18(24)21-15-9-22-5-3-12(15)4-6-22/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyOGXMGJGFLBSEJW-HNNXBMFYSA-N
MW346.86 g/mol
LogP3.09
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide (PubChem CID 6604794) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide
PubChem CID6604794
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide
SMILESCC(C)n1cnc2c(C(=O)N[C@H]3CN4CCC3CC4)cc(Cl)cc21
InChIInChI=1S/C18H23ClN4O/c1-11(2)23-10-20-17-14(7-13(19)8-16(17)23)18(24)21-15-9-22-5-3-12(15)4-6-22/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyOGXMGJGFLBSEJW-HNNXBMFYSA-N
XLogP3.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide with MolForge

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Related Compounds

Ucm 17197
CID 1235484
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6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-isobutyl-piperidin-4-ylmethyl)-amide
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6-chloro-2-[1-(propan-2-yl)piperidin-4-yl]-1H-1,3-benzodiazole-4-carboxamide
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6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-butyl-piperidin-4-ylmethyl)-amide
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CID 10476858
7-Amino-6-chloro-1H-benzoimidazole-4-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
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6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-pentyl-piperidin-4-ylmethyl)-amide
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1H-Benzoimidazole-4-carboxylic acid ((S)-4-ethyl-1-methyl-piperidin-3-yl)-amide
CID 44364685
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-nitro-3H-benzimidazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide (CID 6604794) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide is CC(C)n1cnc2c(C(=O)N[C@H]3CN4CCC3CC4)cc(Cl)cc21.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide?
The InChIKey is OGXMGJGFLBSEJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-11(2)23-10-20-17-14(7-13(19)8-16(17)23)18(24)21-15-9-22-5-3-12(15)4-6-22/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,21,24)/t15-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide has a molecular weight of 346.86 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-ylbenzimidazole-4-carboxamide is sourced from PubChem (CID 6604794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).