About N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide
N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide (PubChem CID 3025887) has the molecular formula C18H27N9O4
and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide |
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| PubChem CID | 3025887 |
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| Molecular Formula | C18H27N9O4 |
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| Molecular Weight | 433.47 g/mol |
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| Exact Mass | 433.22 |
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| IUPAC Name | N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide |
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| SMILES | CN(C)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2nc(NC=O)cn2C)cn1C |
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| InChI | InChI=1S/C18H27N9O4/c1-25(2)8-7-20-18(31)16-24-13(10-27(16)4)22-14(29)5-6-19-17(30)15-23-12(21-11-28)9-26(15)3/h9-11H,5-8H2,1-4H3,(H,19,30)(H,20,31)(H,21,28)(H,22,29) |
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| InChIKey | HEFOUKOLMQTMMR-UHFFFAOYSA-N |
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| XLogP | -1.23 |
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| TPSA | 155.28 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 31 |
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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 | 433.47 |
| LogP ≤ 5 | -1.23 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide (CID 3025887) is N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide is CN(C)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2nc(NC=O)cn2C)cn1C.
What is the InChIKey of N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide?
The InChIKey is HEFOUKOLMQTMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N9O4/c1-25(2)8-7-20-18(31)16-24-13(10-27(16)4)22-14(29)5-6-19-17(30)15-23-12(21-11-28)9-26(15)3/h9-11H,5-8H2,1-4H3,(H,19,30)(H,20,31)(H,21,28)(H,22,29).
What are the key properties of N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide?
N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide has a molecular weight of 433.47 g/mol, XLogP of -1.23, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 3025887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).