1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C17H28N4O — CID 156604452

IUPAC1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCCCCc1ncc(CN2CC3CCC2CN(C(C)=O)C3)[nH]1
InChIInChI=1S/C17H28N4O/c1-3-4-5-17-18-8-15(19-17)11-21-10-14-6-7-16(21)12-20(9-14)13(2)22/h8,14,16H,3-7,9-12H2,1-2H3,(H,18,19)
InChIKeyPRABGXVMCZXNEM-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.19
Rot. Bonds5

About 1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 156604452) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID156604452
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCCCCc1ncc(CN2CC3CCC2CN(C(C)=O)C3)[nH]1
InChIInChI=1S/C17H28N4O/c1-3-4-5-17-18-8-15(19-17)11-21-10-14-6-7-16(21)12-20(9-14)13(2)22/h8,14,16H,3-7,9-12H2,1-2H3,(H,18,19)
InChIKeyPRABGXVMCZXNEM-UHFFFAOYSA-N
XLogP2.19
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 156604452) is 1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CCCCc1ncc(CN2CC3CCC2CN(C(C)=O)C3)[nH]1.
What is the InChIKey of 1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is PRABGXVMCZXNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-3-4-5-17-18-8-15(19-17)11-21-10-14-6-7-16(21)12-20(9-14)13(2)22/h8,14,16H,3-7,9-12H2,1-2H3,(H,18,19).
What are the key properties of 1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 304.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-butyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 156604452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).