About N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide
N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide (PubChem CID 118542774) has the molecular formula C32H38N6O2
and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide.
Molecular Properties
| Compound Name | N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide |
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| PubChem CID | 118542774 |
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| Molecular Formula | C32H38N6O2 |
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| Molecular Weight | 538.70 g/mol |
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| Exact Mass | 538.31 |
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| IUPAC Name | N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide |
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| SMILES | [H]/N=C(\N)c1cccc(N2CC(NC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1 |
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| InChI | InChI=1S/C32H38N6O2/c33-31(34)27-12-7-13-29(19-27)38-23-28(35-30(39)18-24-8-3-1-4-9-24)22-37(32(38)40)21-26-14-16-36(17-15-26)20-25-10-5-2-6-11-25/h1-13,19,26,28H,14-18,20-23H2,(H3,33,34)(H,35,39) |
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| InChIKey | BFOHAEDJCBXVHR-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 105.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.70 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide?
The IUPAC name of N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide (CID 118542774) is N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide.
What is the SMILES notation for N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide?
The canonical SMILES for N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide is [H]/N=C(\N)c1cccc(N2CC(NC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1.
What is the InChIKey of N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide?
The InChIKey is BFOHAEDJCBXVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2/c33-31(34)27-12-7-13-29(19-27)38-23-28(35-30(39)18-24-8-3-1-4-9-24)22-37(32(38)40)21-26-14-16-36(17-15-26)20-25-10-5-2-6-11-25/h1-13,19,26,28H,14-18,20-23H2,(H3,33,34)(H,35,39).
What are the key properties of N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide?
N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide has a molecular weight of 538.70 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-carbamimidoylphenyl)-2-oxo-1,3-diazinan-5-yl]-2-phenylacetamide is sourced from PubChem (CID 118542774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).