About N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide
N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide (PubChem CID 11156949) has the molecular formula C27H29N5O5
and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide.
Molecular Properties
| Compound Name | N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide |
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| PubChem CID | 11156949 |
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| Molecular Formula | C27H29N5O5 |
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| Molecular Weight | 503.56 g/mol |
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| Exact Mass | 503.22 |
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| IUPAC Name | N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide |
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| SMILES | C[C@@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1 |
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| InChI | InChI=1S/C27H29N5O5/c1-20(29-13-15-30(16-14-29)23-5-4-6-24-26(23)37-18-17-36-24)19-31(25-7-2-3-12-28-25)27(33)21-8-10-22(11-9-21)32(34)35/h2-12,20H,13-19H2,1H3/t20-/m0/s1 |
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| InChIKey | XDMSCJBUSTWQPT-FQEVSTJZSA-N |
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| XLogP | 3.62 |
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| TPSA | 101.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.56 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'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 N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide?
The IUPAC name of N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide (CID 11156949) is N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide?
The canonical SMILES for N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide is C[C@@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide?
The InChIKey is XDMSCJBUSTWQPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-20(29-13-15-30(16-14-29)23-5-4-6-24-26(23)37-18-17-36-24)19-31(25-7-2-3-12-28-25)27(33)21-8-10-22(11-9-21)32(34)35/h2-12,20H,13-19H2,1H3/t20-/m0/s1.
What are the key properties of N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide?
N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide has a molecular weight of 503.56 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-4-nitro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 11156949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).