About 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide
7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide (PubChem CID 22136692) has the molecular formula C29H25N5O4
and a molecular weight of 507.55 g/mol. Its IUPAC name is 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide.
Molecular Properties
| Compound Name | 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide |
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| PubChem CID | 22136692 |
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| Molecular Formula | C29H25N5O4 |
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| Molecular Weight | 507.55 g/mol |
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| Exact Mass | 507.19 |
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| IUPAC Name | 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide |
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| SMILES | [H]/N=C(\N)c1ccc2ccc(CN3C(=O)N(Cc4ccccc4[N+](=O)[O-])C(C)(c4ccccc4)C3=O)cc2c1 |
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| InChI | InChI=1S/C29H25N5O4/c1-29(24-8-3-2-4-9-24)27(35)32(28(36)33(29)18-22-7-5-6-10-25(22)34(37)38)17-19-11-12-20-13-14-21(26(30)31)16-23(20)15-19/h2-16H,17-18H2,1H3,(H3,30,31) |
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| InChIKey | LZMMFAUSVAVZQG-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 133.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.55 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide?
The IUPAC name of 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide (CID 22136692) is 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide?
The canonical SMILES for 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2ccc(CN3C(=O)N(Cc4ccccc4[N+](=O)[O-])C(C)(c4ccccc4)C3=O)cc2c1.
What is the InChIKey of 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide?
The InChIKey is LZMMFAUSVAVZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-29(24-8-3-2-4-9-24)27(35)32(28(36)33(29)18-22-7-5-6-10-25(22)34(37)38)17-19-11-12-20-13-14-21(26(30)31)16-23(20)15-19/h2-16H,17-18H2,1H3,(H3,30,31).
What are the key properties of 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide?
7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide has a molecular weight of 507.55 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 22136692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).