About N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine
N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine (PubChem CID 19838838) has the molecular formula C32H44N2O3S
and a molecular weight of 536.78 g/mol. Its IUPAC name is N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine.
Molecular Properties
| Compound Name | N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine |
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| PubChem CID | 19838838 |
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| Molecular Formula | C32H44N2O3S |
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| Molecular Weight | 536.78 g/mol |
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| Exact Mass | 536.31 |
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| IUPAC Name | N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine |
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| SMILES | COc1cccc(CCc2c(CCNCCCSCCNCCc3ccccc3)ccc(OC)c2OC)c1 |
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| InChI | InChI=1S/C32H44N2O3S/c1-35-29-12-7-11-27(25-29)13-15-30-28(14-16-31(36-2)32(30)37-3)18-21-33-19-8-23-38-24-22-34-20-17-26-9-5-4-6-10-26/h4-7,9-12,14,16,25,33-34H,8,13,15,17-24H2,1-3H3 |
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| InChIKey | UZKYPLCHSUMDGF-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 51.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.78 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine?
The IUPAC name of N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine (CID 19838838) is N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine.
What is the SMILES notation for N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine?
The canonical SMILES for N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine is COc1cccc(CCc2c(CCNCCCSCCNCCc3ccccc3)ccc(OC)c2OC)c1.
What is the InChIKey of N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine?
The InChIKey is UZKYPLCHSUMDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3S/c1-35-29-12-7-11-27(25-29)13-15-30-28(14-16-31(36-2)32(30)37-3)18-21-33-19-8-23-38-24-22-34-20-17-26-9-5-4-6-10-26/h4-7,9-12,14,16,25,33-34H,8,13,15,17-24H2,1-3H3.
What are the key properties of N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine?
N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine has a molecular weight of 536.78 g/mol, XLogP of 5.59, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine is sourced from PubChem (CID 19838838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).