About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine (PubChem CID 45256469) has the molecular formula C43H55N7O3
and a molecular weight of 717.96 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine.
Molecular Properties
| Compound Name | N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine |
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| PubChem CID | 45256469 |
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| Molecular Formula | C43H55N7O3 |
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| Molecular Weight | 717.96 g/mol |
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| Exact Mass | 717.44 |
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| IUPAC Name | N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine |
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| SMILES | CN1CCN(c2ccc(CNCCCOc3ccc(-c4nc5ccc(OCCCNCc6ccc(N7CCN(C)CC7)cc6)cc5o4)cc3)cc2)CC1 |
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| InChI | InChI=1S/C43H55N7O3/c1-47-21-25-49(26-22-47)37-11-5-34(6-12-37)32-44-19-3-29-51-39-15-9-36(10-16-39)43-46-41-18-17-40(31-42(41)53-43)52-30-4-20-45-33-35-7-13-38(14-8-35)50-27-23-48(2)24-28-50/h5-18,31,44-45H,3-4,19-30,32-33H2,1-2H3 |
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| InChIKey | JKXIMYORRLCDKO-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 81.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 717.96 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine (CID 45256469) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine is CN1CCN(c2ccc(CNCCCOc3ccc(-c4nc5ccc(OCCCNCc6ccc(N7CCN(C)CC7)cc6)cc5o4)cc3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine?
The InChIKey is JKXIMYORRLCDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N7O3/c1-47-21-25-49(26-22-47)37-11-5-34(6-12-37)32-44-19-3-29-51-39-15-9-36(10-16-39)43-46-41-18-17-40(31-42(41)53-43)52-30-4-20-45-33-35-7-13-38(14-8-35)50-27-23-48(2)24-28-50/h5-18,31,44-45H,3-4,19-30,32-33H2,1-2H3.
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine has a molecular weight of 717.96 g/mol, XLogP of 6.12, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 45256469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).