About methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate
methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate (PubChem CID 19376747) has the molecular formula C30H30N4O4
and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate.
Molecular Properties
| Compound Name | methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate |
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| PubChem CID | 19376747 |
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| Molecular Formula | C30H30N4O4 |
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| Molecular Weight | 510.59 g/mol |
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| Exact Mass | 510.23 |
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| IUPAC Name | methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate |
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| SMILES | [H]/N=C(\N)c1cc(C(=O)OC)ccc1-c1cn(C)c(-c2ccc(CCC(=O)OCCc3ccccc3)cc2)n1 |
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| InChI | InChI=1S/C30H30N4O4/c1-34-19-26(24-14-13-23(30(36)37-2)18-25(24)28(31)32)33-29(34)22-11-8-21(9-12-22)10-15-27(35)38-17-16-20-6-4-3-5-7-20/h3-9,11-14,18-19H,10,15-17H2,1-2H3,(H3,31,32) |
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| InChIKey | TZCRFHVLUJEMSN-UHFFFAOYSA-N |
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| XLogP | 4.54 |
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| TPSA | 120.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 510.59 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 2 |
| 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 methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate?
The IUPAC name of methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate (CID 19376747) is methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate.
What is the SMILES notation for methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate?
The canonical SMILES for methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate is [H]/N=C(\N)c1cc(C(=O)OC)ccc1-c1cn(C)c(-c2ccc(CCC(=O)OCCc3ccccc3)cc2)n1.
What is the InChIKey of methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate?
The InChIKey is TZCRFHVLUJEMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-34-19-26(24-14-13-23(30(36)37-2)18-25(24)28(31)32)33-29(34)22-11-8-21(9-12-22)10-15-27(35)38-17-16-20-6-4-3-5-7-20/h3-9,11-14,18-19H,10,15-17H2,1-2H3,(H3,31,32).
What are the key properties of methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate?
methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate has a molecular weight of 510.59 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate is sourced from PubChem (CID 19376747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).