About N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine
N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine (PubChem CID 173111492) has the molecular formula C29H33N3O4S
and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine.
Molecular Properties
| Compound Name | N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine |
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| PubChem CID | 173111492 |
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| Molecular Formula | C29H33N3O4S |
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| Molecular Weight | 519.67 g/mol |
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| Exact Mass | 519.22 |
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| IUPAC Name | N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine |
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| SMILES | CCc1nc2c(OCCCS(C)(=O)=O)cccc2n1-c1cccc(CNc2ccc3c(c2)OCC3)c1C |
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| InChI | InChI=1S/C29H33N3O4S/c1-4-28-31-29-25(10-6-11-26(29)35-15-7-17-37(3,33)34)32(28)24-9-5-8-22(20(24)2)19-30-23-13-12-21-14-16-36-27(21)18-23/h5-6,8-13,18,30H,4,7,14-17,19H2,1-3H3 |
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| InChIKey | PEILYMBCCHNABW-UHFFFAOYSA-N |
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| XLogP | 5.26 |
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| TPSA | 82.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.67 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine?
The IUPAC name of N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine (CID 173111492) is N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine.
What is the SMILES notation for N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine?
The canonical SMILES for N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine is CCc1nc2c(OCCCS(C)(=O)=O)cccc2n1-c1cccc(CNc2ccc3c(c2)OCC3)c1C.
What is the InChIKey of N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine?
The InChIKey is PEILYMBCCHNABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-4-28-31-29-25(10-6-11-26(29)35-15-7-17-37(3,33)34)32(28)24-9-5-8-22(20(24)2)19-30-23-13-12-21-14-16-36-27(21)18-23/h5-6,8-13,18,30H,4,7,14-17,19H2,1-3H3.
What are the key properties of N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine?
N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine has a molecular weight of 519.67 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2-methylphenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine is sourced from PubChem (CID 173111492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).