About N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide
N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 143563762) has the molecular formula C22H28F3N5O
and a molecular weight of 435.49 g/mol. Its IUPAC name is N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide.
Molecular Properties
| Compound Name | N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide |
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| PubChem CID | 143563762 |
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| Molecular Formula | C22H28F3N5O |
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| Molecular Weight | 435.49 g/mol |
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| Exact Mass | 435.22 |
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| IUPAC Name | N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide |
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| SMILES | CN(N)/C(=N\N)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C22H28F3N5O/c1-30(27)20(29-26)17-11-16(12-19(13-17)22(23,24)25)14-31-15-21(7-9-28-10-8-21)18-5-3-2-4-6-18/h2-6,11-13,28H,7-10,14-15,26-27H2,1H3/b29-20- |
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| InChIKey | BJOOUWHMIVBKOJ-BRPDVVIDSA-N |
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| XLogP | 2.97 |
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| TPSA | 88.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 435.49 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide (CID 143563762) is N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide is CN(N)/C(=N\N)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is BJOOUWHMIVBKOJ-BRPDVVIDSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-30(27)20(29-26)17-11-16(12-19(13-17)22(23,24)25)14-31-15-21(7-9-28-10-8-21)18-5-3-2-4-6-18/h2-6,11-13,28H,7-10,14-15,26-27H2,1H3/b29-20-.
What are the key properties of N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide?
N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 435.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 143563762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).