About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine (PubChem CID 15163119) has the molecular formula C32H40N2O5S
and a molecular weight of 564.75 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine.
Molecular Properties
| Compound Name | N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine |
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| PubChem CID | 15163119 |
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| Molecular Formula | C32H40N2O5S |
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| Molecular Weight | 564.75 g/mol |
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| Exact Mass | 564.27 |
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| IUPAC Name | N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine |
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| SMILES | COc1ccc(CCN(C)CCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC |
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| InChI | InChI=1S/C32H40N2O5S/c1-24(2)28-23-34-19-7-6-10-29(34)32(28)40(35,36)27-14-12-26(13-15-27)39-21-9-8-18-33(3)20-17-25-11-16-30(37-4)31(22-25)38-5/h6-7,10-16,19,22-24H,8-9,17-18,20-21H2,1-5H3 |
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| InChIKey | MKDZXXZHCALEBM-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.75 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 0 |
| 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-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine (CID 15163119) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine is COc1ccc(CCN(C)CCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine?
The InChIKey is MKDZXXZHCALEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-24(2)28-23-34-19-7-6-10-29(34)32(28)40(35,36)27-14-12-26(13-15-27)39-21-9-8-18-33(3)20-17-25-11-16-30(37-4)31(22-25)38-5/h6-7,10-16,19,22-24H,8-9,17-18,20-21H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine has a molecular weight of 564.75 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine is sourced from PubChem (CID 15163119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).