About N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (PubChem CID 11103558) has the molecular formula C29H29ClN6O3
and a molecular weight of 545.04 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide |
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| PubChem CID | 11103558 |
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| Molecular Formula | C29H29ClN6O3 |
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| Molecular Weight | 545.04 g/mol |
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| Exact Mass | 544.20 |
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| IUPAC Name | N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide |
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| SMILES | [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3OC)c(Cl)nc(NCCc3ccccc3)c2=O)cc1 |
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| InChI | InChI=1S/C29H29ClN6O3/c1-39-23-10-6-5-9-22(23)25-26(30)35-28(33-16-15-19-7-3-2-4-8-19)29(38)36(25)18-24(37)34-17-20-11-13-21(14-12-20)27(31)32/h2-14H,15-18H2,1H3,(H3,31,32)(H,33,35)(H,34,37) |
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| InChIKey | GRYRKUFFQZXKQT-UHFFFAOYSA-N |
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| XLogP | 3.83 |
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| TPSA | 135.12 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 545.04 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (CID 11103558) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3OC)c(Cl)nc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The InChIKey is GRYRKUFFQZXKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-39-23-10-6-5-9-22(23)25-26(30)35-28(33-16-15-19-7-3-2-4-8-19)29(38)36(25)18-24(37)34-17-20-11-13-21(14-12-20)27(31)32/h2-14H,15-18H2,1H3,(H3,31,32)(H,33,35)(H,34,37).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide has a molecular weight of 545.04 g/mol, XLogP of 3.83, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-(2-methoxyphenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 11103558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).