About N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide
N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide (PubChem CID 171653895) has the molecular formula C30H46N6O3
and a molecular weight of 538.74 g/mol. Its IUPAC name is N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide.
Molecular Properties
| Compound Name | N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide |
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| PubChem CID | 171653895 |
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| Molecular Formula | C30H46N6O3 |
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| Molecular Weight | 538.74 g/mol |
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| Exact Mass | 538.36 |
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| IUPAC Name | N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide |
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| SMILES | C=c1ccn(Cc2ccc(COCC(=O)N3CCNCC3)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC |
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| InChI | InChI=1S/C30H46N6O3/c1-5-7-8-13-33-30(34-27(31)9-6-2)29-23(3)12-16-36(29)20-25-11-10-24(19-26(25)38-4)21-39-22-28(37)35-17-14-32-15-18-35/h10-12,16,19,32-33H,3,5-9,13-15,17-18,20-22H2,1-2,4H3,(H2,31,34)/b30-29+ |
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| InChIKey | YUWHHZPQNXMOJI-QVIHXGFCSA-N |
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| XLogP | 1.91 |
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| TPSA | 106.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.74 |
| LogP ≤ 5 | 1.91 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide?
The IUPAC name of N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide (CID 171653895) is N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide.
What is the SMILES notation for N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide?
The canonical SMILES for N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide is C=c1ccn(Cc2ccc(COCC(=O)N3CCNCC3)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC.
What is the InChIKey of N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide?
The InChIKey is YUWHHZPQNXMOJI-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H46N6O3/c1-5-7-8-13-33-30(34-27(31)9-6-2)29-23(3)12-16-36(29)20-25-11-10-24(19-26(25)38-4)21-39-22-28(37)35-17-14-32-15-18-35/h10-12,16,19,32-33H,3,5-9,13-15,17-18,20-22H2,1-2,4H3,(H2,31,34)/b30-29+.
What are the key properties of N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide?
N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide has a molecular weight of 538.74 g/mol, XLogP of 1.91, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[1-[[2-methoxy-4-[(2-oxo-2-piperazin-1-ylethoxy)methyl]phenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide is sourced from PubChem (CID 171653895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).