About N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine
N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine (PubChem CID 169130816) has the molecular formula C24H34FN5O
and a molecular weight of 427.57 g/mol. Its IUPAC name is N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine.
Molecular Properties
| Compound Name | N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine |
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| PubChem CID | 169130816 |
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| Molecular Formula | C24H34FN5O |
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| Molecular Weight | 427.57 g/mol |
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| Exact Mass | 427.27 |
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| IUPAC Name | N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine |
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| SMILES | C/N=C(\C)c1cc(-c2cc(NCCCCN)c(F)cc2C)cc(N2CCOCC2)c1N |
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| InChI | InChI=1S/C24H34FN5O/c1-16-12-21(25)22(29-7-5-4-6-26)15-19(16)18-13-20(17(2)28-3)24(27)23(14-18)30-8-10-31-11-9-30/h12-15,29H,4-11,26-27H2,1-3H3/b28-17+ |
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| InChIKey | PAEVBSOMTHVQPT-OGLMXYFKSA-N |
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| XLogP | 3.81 |
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| TPSA | 88.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 427.57 |
| LogP ≤ 5 | 3.81 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine?
The IUPAC name of N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine (CID 169130816) is N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine.
What is the SMILES notation for N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine?
The canonical SMILES for N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine is C/N=C(\C)c1cc(-c2cc(NCCCCN)c(F)cc2C)cc(N2CCOCC2)c1N.
What is the InChIKey of N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine?
The InChIKey is PAEVBSOMTHVQPT-OGLMXYFKSA-N. The full InChI is InChI=1S/C24H34FN5O/c1-16-12-21(25)22(29-7-5-4-6-26)15-19(16)18-13-20(17(2)28-3)24(27)23(14-18)30-8-10-31-11-9-30/h12-15,29H,4-11,26-27H2,1-3H3/b28-17+.
What are the key properties of N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine?
N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine has a molecular weight of 427.57 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine is sourced from PubChem (CID 169130816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).