4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole

C15H19N3 — CID 166303670

IUPAC4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole
SMILESCn1cnc2c(CN3C[C@H]4CC[C@H]4C3)cccc21
InChIInChI=1S/C15H19N3/c1-17-10-16-15-13(3-2-4-14(15)17)9-18-7-11-5-6-12(11)8-18/h2-4,10-12H,5-9H2,1H3/t11-,12+
InChIKeyXKACEXRGPSDEJD-TXEJJXNPSA-N
MW241.34 g/mol
LogP2.42
Rot. Bonds2

About 4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole

4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole (PubChem CID 166303670) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole
PubChem CID166303670
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole
SMILESCn1cnc2c(CN3C[C@H]4CC[C@H]4C3)cccc21
InChIInChI=1S/C15H19N3/c1-17-10-16-15-13(3-2-4-14(15)17)9-18-7-11-5-6-12(11)8-18/h2-4,10-12H,5-9H2,1H3/t11-,12+
InChIKeyXKACEXRGPSDEJD-TXEJJXNPSA-N
XLogP2.42
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(isocyanomethyl)-1-methylbenzimidazole
CID 83481259
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-N-methylpyridin-2-amine
CID 115561761
N,N-dimethyl-1-[9-[(1-methylbenzimidazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decan-8-yl]methanamine
CID 167872712
ethane;4-fluoro-1-methylbenzimidazole
CID 144723199
8-methoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-azabicyclo[3.2.1]octane
CID 156608734
[1-(quinoxalin-5-ylmethyl)azetidin-3-yl]methanol
CID 104614276
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62470912
N-[[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-2-amine
CID 115562255
5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 171512025
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 156899177
(3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97457922

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole?
The IUPAC name of 4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole (CID 166303670) is 4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole.
What is the SMILES notation for 4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole?
The canonical SMILES for 4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole is Cn1cnc2c(CN3C[C@H]4CC[C@H]4C3)cccc21.
What is the InChIKey of 4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole?
The InChIKey is XKACEXRGPSDEJD-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H19N3/c1-17-10-16-15-13(3-2-4-14(15)17)9-18-7-11-5-6-12(11)8-18/h2-4,10-12H,5-9H2,1H3/t11-,12+.
What are the key properties of 4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole?
4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole has a molecular weight of 241.34 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-1-methylbenzimidazole is sourced from PubChem (CID 166303670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).