About (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
(E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide (PubChem CID 145477240) has the molecular formula C25H42N8O2
and a molecular weight of 486.67 g/mol. Its IUPAC name is (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide.
Molecular Properties
| Compound Name | (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide |
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| PubChem CID | 145477240 |
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| Molecular Formula | C25H42N8O2 |
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| Molecular Weight | 486.67 g/mol |
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| Exact Mass | 486.34 |
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| IUPAC Name | (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide |
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| SMILES | [H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1ccc(CN2CCN(C(=O)CN(C)C)CC2)cc1 |
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| InChI | InChI=1S/C25H42N8O2/c1-5-6-15-35-19-30-25(23(26)24(27)28-2)29-16-20-7-9-21(10-8-20)17-32-11-13-33(14-12-32)22(34)18-31(3)4/h7-10,27,29-30H,2,5-6,11-19,26H2,1,3-4H3/b25-23+,27-24- |
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| InChIKey | WMVTVTJALNCASY-AHBGVDEBSA-N |
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| XLogP | 1.15 |
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| TPSA | 122.31 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.67 |
| LogP ≤ 5 | 1.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?
The IUPAC name of (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide (CID 145477240) is (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide.
What is the SMILES notation for (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?
The canonical SMILES for (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1ccc(CN2CCN(C(=O)CN(C)C)CC2)cc1.
What is the InChIKey of (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?
The InChIKey is WMVTVTJALNCASY-AHBGVDEBSA-N. The full InChI is InChI=1S/C25H42N8O2/c1-5-6-15-35-19-30-25(23(26)24(27)28-2)29-16-20-7-9-21(10-8-20)17-32-11-13-33(14-12-32)22(34)18-31(3)4/h7-10,27,29-30H,2,5-6,11-19,26H2,1,3-4H3/b25-23+,27-24-.
What are the key properties of (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?
(E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide has a molecular weight of 486.67 g/mol, XLogP of 1.15, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide is sourced from PubChem (CID 145477240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).