2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide

C22H31IN4O — CID 166350868

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide
SMILESI.O=C(C1CCCN(C2=NCCN2Cc2ccccc2)C1)N1CC2CCC1C2
InChIInChI=1S/C22H30N4O.HI/c27-21(26-15-18-8-9-20(26)13-18)19-7-4-11-24(16-19)22-23-10-12-25(22)14-17-5-2-1-3-6-17;/h1-3,5-6,18-20H,4,7-16H2;1H
InChIKeyMKQACWHQAOFWIE-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.20
Rot. Bonds3

About 2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide

2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide (PubChem CID 166350868) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide
PubChem CID166350868
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide
SMILESI.O=C(C1CCCN(C2=NCCN2Cc2ccccc2)C1)N1CC2CCC1C2
InChIInChI=1S/C22H30N4O.HI/c27-21(26-15-18-8-9-20(26)13-18)19-7-4-11-24(16-19)22-23-10-12-25(22)14-17-5-2-1-3-6-17;/h1-3,5-6,18-20H,4,7-16H2;1H
InChIKeyMKQACWHQAOFWIE-UHFFFAOYSA-N
XLogP3.20
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzyl-4,5-dihydroimidazol-2-yl)-N-phenylpiperidine-3-sulfonamide;hydroiodide
CID 166350730
8-(1-benzyl-4,5-dihydroimidazol-2-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;hydroiodide
CID 166351025
1-benzyl-2-[3-(1,3-dioxolan-2-yl)pyrrolidin-1-yl]-4,5-dihydroimidazole;hydroiodide
CID 166350932
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
2-azabicyclo[2.2.1]heptan-2-yl-[1-[(E)-2-(4-fluorophenyl)ethenyl]sulfonylpiperidin-3-yl]methanone
CID 166410771
1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 53214191
2-azabicyclo[2.2.1]heptan-2-yl-(2-chloroquinolin-4-yl)methanone
CID 61072408
1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137735
2-benzyl-5-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 95115909
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 98763268

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide (CID 166350868) is 2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide is I.O=C(C1CCCN(C2=NCCN2Cc2ccccc2)C1)N1CC2CCC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide?
The InChIKey is MKQACWHQAOFWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c27-21(26-15-18-8-9-20(26)13-18)19-7-4-11-24(16-19)22-23-10-12-25(22)14-17-5-2-1-3-6-17;/h1-3,5-6,18-20H,4,7-16H2;1H.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide?
2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-[1-(1-benzyl-4,5-dihydroimidazol-2-yl)piperidin-3-yl]methanone;hydroiodide is sourced from PubChem (CID 166350868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).