About tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate
tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 67467856) has the molecular formula C25H33ClN4O5
and a molecular weight of 505.02 g/mol. Its IUPAC name is tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate |
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| PubChem CID | 67467856 |
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| Molecular Formula | C25H33ClN4O5 |
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| Molecular Weight | 505.02 g/mol |
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| Exact Mass | 504.21 |
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| IUPAC Name | tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate |
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| SMILES | COc1cc(CC(Cl)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccc1[N+](=O)[O-] |
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| InChI | InChI=1S/C25H33ClN4O5/c1-25(2,3)35-24(31)29-13-11-28(12-14-29)20-8-5-18(6-9-20)17-27-23(26)16-19-7-10-21(30(32)33)22(15-19)34-4/h5-10,15,23,27H,11-14,16-17H2,1-4H3 |
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| InChIKey | UXZBJWUXERHOPA-UHFFFAOYSA-N |
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| XLogP | 4.56 |
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| TPSA | 97.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.02 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate (CID 67467856) is tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate is COc1cc(CC(Cl)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is UXZBJWUXERHOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O5/c1-25(2,3)35-24(31)29-13-11-28(12-14-29)20-8-5-18(6-9-20)17-27-23(26)16-19-7-10-21(30(32)33)22(15-19)34-4/h5-10,15,23,27H,11-14,16-17H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 505.02 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67467856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).