About (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal
(Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal (PubChem CID 129274310) has the molecular formula C36H52ClN3O
and a molecular weight of 578.29 g/mol. Its IUPAC name is (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal.
Molecular Properties
| Compound Name | (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal |
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| PubChem CID | 129274310 |
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| Molecular Formula | C36H52ClN3O |
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| Molecular Weight | 578.29 g/mol |
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| Exact Mass | 577.38 |
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| IUPAC Name | (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal |
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| SMILES | C=C(CCN(C)c1cc(C(CC)N2CCN(c3cccc(Cl)c3C)CC2)ccc1/C=C\C=O)C(C)(CCC)C(C)C |
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| InChI | InChI=1S/C36H52ClN3O/c1-9-19-36(7,27(3)4)28(5)18-20-38(8)35-26-31(17-16-30(35)13-12-25-41)33(10-2)39-21-23-40(24-22-39)34-15-11-14-32(37)29(34)6/h11-17,25-27,33H,5,9-10,18-24H2,1-4,6-8H3/b13-12- |
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| InChIKey | KJYVAULCRARDKE-SEYXRHQNSA-N |
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| XLogP | 8.98 |
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| TPSA | 26.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.29 |
| LogP ≤ 5 | 8.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal?
The IUPAC name of (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal (CID 129274310) is (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal.
What is the SMILES notation for (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal?
The canonical SMILES for (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal is C=C(CCN(C)c1cc(C(CC)N2CCN(c3cccc(Cl)c3C)CC2)ccc1/C=C\C=O)C(C)(CCC)C(C)C.
What is the InChIKey of (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal?
The InChIKey is KJYVAULCRARDKE-SEYXRHQNSA-N. The full InChI is InChI=1S/C36H52ClN3O/c1-9-19-36(7,27(3)4)28(5)18-20-38(8)35-26-31(17-16-30(35)13-12-25-41)33(10-2)39-21-23-40(24-22-39)34-15-11-14-32(37)29(34)6/h11-17,25-27,33H,5,9-10,18-24H2,1-4,6-8H3/b13-12-.
What are the key properties of (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal?
(Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal has a molecular weight of 578.29 g/mol, XLogP of 8.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal is sourced from PubChem (CID 129274310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).