4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole

C26H31N3 — CID 155782573

IUPAC4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole
SMILESC=CCC1(c2cccc3[nH]c(C)nc23)C2CCCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C26H31N3/c1-3-15-26(23-13-8-14-24-25(23)28-19(2)27-24)21-11-7-12-22(26)18-29(17-21)16-20-9-5-4-6-10-20/h3-6,8-10,13-14,21-22H,1,7,11-12,15-18H2,2H3,(H,27,28)
InChIKeyKDILKIQYXSLPKE-UHFFFAOYSA-N
MW385.56 g/mol
LogP5.62
Rot. Bonds5

About 4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole

4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole (PubChem CID 155782573) has the molecular formula C26H31N3 and a molecular weight of 385.56 g/mol. Its IUPAC name is 4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole.

Molecular Properties

Compound Name4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole
PubChem CID155782573
Molecular FormulaC26H31N3
Molecular Weight385.56 g/mol
Exact Mass385.25
IUPAC Name4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole
SMILESC=CCC1(c2cccc3[nH]c(C)nc23)C2CCCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C26H31N3/c1-3-15-26(23-13-8-14-24-25(23)28-19(2)27-24)21-11-7-12-22(26)18-29(17-21)16-20-9-5-4-6-10-20/h3-6,8-10,13-14,21-22H,1,7,11-12,15-18H2,2H3,(H,27,28)
InChIKeyKDILKIQYXSLPKE-UHFFFAOYSA-N
XLogP5.62
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole with MolForge

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Related Compounds

4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-benzimidazole
CID 155782582
4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-indazole
CID 155782550
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
2-benzyl-1,1,3,3-tetrakis(prop-2-enyl)isoindole
CID 68572707
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
CID 28709
(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98110083
(3R,5S)-1-benzyl-4-cyclohexyl-3,5-dimethylpiperidin-4-ol
CID 59130980
4-(3-benzyl-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl)-6-fluoro-2H-benzotriazole
CID 155782565
N-[(1R,5S)-3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 70655630
4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole
CID 117303990
1-benzyl-3,3-bis(prop-2-enyl)piperidin-4-one
CID 69094065

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole?
The IUPAC name of 4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole (CID 155782573) is 4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole.
What is the SMILES notation for 4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole?
The canonical SMILES for 4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole is C=CCC1(c2cccc3[nH]c(C)nc23)C2CCCC1CN(Cc1ccccc1)C2.
What is the InChIKey of 4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole?
The InChIKey is KDILKIQYXSLPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3/c1-3-15-26(23-13-8-14-24-25(23)28-19(2)27-24)21-11-7-12-22(26)18-29(17-21)16-20-9-5-4-6-10-20/h3-6,8-10,13-14,21-22H,1,7,11-12,15-18H2,2H3,(H,27,28).
What are the key properties of 4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole?
4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole has a molecular weight of 385.56 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-9-prop-2-enyl-3-azabicyclo[3.3.1]nonan-9-yl)-2-methyl-1H-benzimidazole is sourced from PubChem (CID 155782573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).