About N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide
N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide (PubChem CID 165408124) has the molecular formula C21H30ClFN5O2+
and a molecular weight of 438.96 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide |
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| PubChem CID | 165408124 |
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| Molecular Formula | C21H30ClFN5O2+ |
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| Molecular Weight | 438.96 g/mol |
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| Exact Mass | 438.21 |
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| IUPAC Name | N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide |
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| SMILES | Cc1ccc(C2NC(N3CCNCC3)C(CN(C)C(=O)C3(F)CC3)C[N+]2=O)cc1Cl |
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| InChI | InChI=1S/C21H30ClFN5O2/c1-14-3-4-15(11-17(14)22)19-25-18(27-9-7-24-8-10-27)16(13-28(19)30)12-26(2)20(29)21(23)5-6-21/h3-4,11,16,18-19,24-25H,5-10,12-13H2,1-2H3/q+1 |
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| InChIKey | RPIVNBFUDWXJNR-UHFFFAOYSA-N |
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| XLogP | 1.84 |
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| TPSA | 67.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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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 | 438.96 |
| LogP ≤ 5 | 1.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide (CID 165408124) is N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide is Cc1ccc(C2NC(N3CCNCC3)C(CN(C)C(=O)C3(F)CC3)C[N+]2=O)cc1Cl.
What is the InChIKey of N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide?
The InChIKey is RPIVNBFUDWXJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN5O2/c1-14-3-4-15(11-17(14)22)19-25-18(27-9-7-24-8-10-27)16(13-28(19)30)12-26(2)20(29)21(23)5-6-21/h3-4,11,16,18-19,24-25H,5-10,12-13H2,1-2H3/q+1.
What are the key properties of N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide?
N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 165408124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).