About [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
[2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 25014689) has the molecular formula C33H43N5O5
and a molecular weight of 589.74 g/mol. Its IUPAC name is [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone |
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| PubChem CID | 25014689 |
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| Molecular Formula | C33H43N5O5 |
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| Molecular Weight | 589.74 g/mol |
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| Exact Mass | 589.33 |
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| IUPAC Name | [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone |
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| SMILES | COc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(N)cc1OCCCN1CCN(c2ccccc2OC)CC1 |
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| InChI | InChI=1S/C33H43N5O5/c1-40-29-11-6-4-9-27(29)36-16-14-35(15-17-36)13-8-22-43-32-24-26(34)25(23-31(32)42-3)33(39)38-20-18-37(19-21-38)28-10-5-7-12-30(28)41-2/h4-7,9-12,23-24H,8,13-22,34H2,1-3H3 |
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| InChIKey | NXUABHUTGUQOCB-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 92.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.74 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 25014689) is [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(N)cc1OCCCN1CCN(c2ccccc2OC)CC1.
What is the InChIKey of [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is NXUABHUTGUQOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O5/c1-40-29-11-6-4-9-27(29)36-16-14-35(15-17-36)13-8-22-43-32-24-26(34)25(23-31(32)42-3)33(39)38-20-18-37(19-21-38)28-10-5-7-12-30(28)41-2/h4-7,9-12,23-24H,8,13-22,34H2,1-3H3.
What are the key properties of [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 589.74 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25014689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).