About tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate
tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate (PubChem CID 172978119) has the molecular formula C19H26FN7O2
and a molecular weight of 403.46 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate |
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| PubChem CID | 172978119 |
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| Molecular Formula | C19H26FN7O2 |
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| Molecular Weight | 403.46 g/mol |
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| Exact Mass | 403.21 |
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| IUPAC Name | tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate |
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| SMILES | [H]/N=C(N)/C(C#N)=N/Nc1cc(F)ccc1N1CCC(NC(=O)OC(C)(C)C)CC1 |
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| InChI | InChI=1S/C19H26FN7O2/c1-19(2,3)29-18(28)24-13-6-8-27(9-7-13)16-5-4-12(20)10-14(16)25-26-15(11-21)17(22)23/h4-5,10,13,25H,6-9H2,1-3H3,(H3,22,23)(H,24,28)/b26-15+ |
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| InChIKey | PSFJLBQUJYVGPF-CVKSISIWSA-N |
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| XLogP | 2.55 |
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| TPSA | 139.62 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 403.46 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyano_imine_A(37)', '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 tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate (CID 172978119) is tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate is [H]/N=C(N)/C(C#N)=N/Nc1cc(F)ccc1N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate?
The InChIKey is PSFJLBQUJYVGPF-CVKSISIWSA-N. The full InChI is InChI=1S/C19H26FN7O2/c1-19(2,3)29-18(28)24-13-6-8-27(9-7-13)16-5-4-12(20)10-14(16)25-26-15(11-21)17(22)23/h4-5,10,13,25H,6-9H2,1-3H3,(H3,22,23)(H,24,28)/b26-15+.
What are the key properties of tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate has a molecular weight of 403.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorophenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 172978119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).