About N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (PubChem CID 10896304) has the molecular formula C26H29ClN6O2
and a molecular weight of 493.01 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide |
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| PubChem CID | 10896304 |
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| Molecular Formula | C26H29ClN6O2 |
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| Molecular Weight | 493.01 g/mol |
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| Exact Mass | 492.20 |
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| IUPAC Name | N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide |
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| SMILES | [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCCCC3)c2=O)cc1 |
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| InChI | InChI=1S/C26H29ClN6O2/c27-23-22(18-7-3-1-4-8-18)33(26(35)25(32-23)31-20-9-5-2-6-10-20)16-21(34)30-15-17-11-13-19(14-12-17)24(28)29/h1,3-4,7-8,11-14,20H,2,5-6,9-10,15-16H2,(H3,28,29)(H,30,34)(H,31,32) |
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| InChIKey | PRABLKQOJPKXPH-UHFFFAOYSA-N |
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| XLogP | 3.91 |
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| TPSA | 125.89 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 493.01 |
| LogP ≤ 5 | 3.91 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (CID 10896304) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCCCC3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The InChIKey is PRABLKQOJPKXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c27-23-22(18-7-3-1-4-8-18)33(26(35)25(32-23)31-20-9-5-2-6-10-20)16-21(34)30-15-17-11-13-19(14-12-17)24(28)29/h1,3-4,7-8,11-14,20H,2,5-6,9-10,15-16H2,(H3,28,29)(H,30,34)(H,31,32).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide has a molecular weight of 493.01 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is sourced from PubChem (CID 10896304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).