About but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate
but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate (PubChem CID 70399540) has the molecular formula C25H32N4O10
and a molecular weight of 548.55 g/mol. Its IUPAC name is but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate.
Molecular Properties
| Compound Name | but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate |
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| PubChem CID | 70399540 |
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| Molecular Formula | C25H32N4O10 |
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| Molecular Weight | 548.55 g/mol |
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| Exact Mass | 548.21 |
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| IUPAC Name | but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate |
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| SMILES | O=C(NCCNCC(O)COc1cccc2ccccc12)N1CCC(O[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O |
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| InChI | InChI=1S/C21H28N4O6.C4H4O4/c26-17(15-30-20-7-3-5-16-4-1-2-6-19(16)20)14-22-10-11-23-21(27)24-12-8-18(9-13-24)31-25(28)29;5-3(6)1-2-4(7)8/h1-7,17-18,22,26H,8-15H2,(H,23,27);1-2H,(H,5,6)(H,7,8) |
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| InChIKey | XWTJPOMUQSIWON-UHFFFAOYSA-N |
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| XLogP | 1.26 |
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| TPSA | 200.80 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.55 |
| LogP ≤ 5 | 1.26 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?
The IUPAC name of but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate (CID 70399540) is but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate.
What is the SMILES notation for but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?
The canonical SMILES for but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate is O=C(NCCNCC(O)COc1cccc2ccccc12)N1CCC(O[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?
The InChIKey is XWTJPOMUQSIWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6.C4H4O4/c26-17(15-30-20-7-3-5-16-4-1-2-6-19(16)20)14-22-10-11-23-21(27)24-12-8-18(9-13-24)31-25(28)29;5-3(6)1-2-4(7)8/h1-7,17-18,22,26H,8-15H2,(H,23,27);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?
but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate has a molecular weight of 548.55 g/mol, XLogP of 1.26, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate is sourced from PubChem (CID 70399540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).