About (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid
(E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid (PubChem CID 5471050) has the molecular formula C32H35N3O6
and a molecular weight of 557.65 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid.
Molecular Properties
| Compound Name | (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid |
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| PubChem CID | 5471050 |
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| Molecular Formula | C32H35N3O6 |
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| Molecular Weight | 557.65 g/mol |
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| Exact Mass | 557.25 |
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| IUPAC Name | (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid |
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| SMILES | Nc1cccc(/C=C/C(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C28H31N3O2.C4H4O4/c29-26-13-7-8-23(22-26)14-15-27(32)31-18-16-30(17-19-31)20-21-33-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25;5-3(6)1-2-4(7)8/h1-15,22,28H,16-21,29H2;1-2H,(H,5,6)(H,7,8)/b15-14+;2-1- |
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| InChIKey | KLAPCGDYLMFHCJ-YJBXQRLDSA-N |
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| XLogP | 3.94 |
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| TPSA | 133.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.65 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid?
The IUPAC name of (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid (CID 5471050) is (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid.
What is the SMILES notation for (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid?
The canonical SMILES for (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid is Nc1cccc(/C=C/C(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid?
The InChIKey is KLAPCGDYLMFHCJ-YJBXQRLDSA-N. The full InChI is InChI=1S/C28H31N3O2.C4H4O4/c29-26-13-7-8-23(22-26)14-15-27(32)31-18-16-30(17-19-31)20-21-33-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25;5-3(6)1-2-4(7)8/h1-15,22,28H,16-21,29H2;1-2H,(H,5,6)(H,7,8)/b15-14+;2-1-.
What are the key properties of (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid?
(E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid has a molecular weight of 557.65 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid is sourced from PubChem (CID 5471050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).