About 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine
1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine (PubChem CID 174007460) has the molecular formula C15H23N11O
and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine.
Molecular Properties
| Compound Name | 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine |
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| PubChem CID | 174007460 |
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| Molecular Formula | C15H23N11O |
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| Molecular Weight | 373.43 g/mol |
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| Exact Mass | 373.21 |
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| IUPAC Name | 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine |
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| SMILES | C/N=C(/N=C(N)N)Nc1cc(CN(C)C(N)=NC(N)=Nc2ccc[nH]2)co1 |
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| InChI | InChI=1S/C15H23N11O/c1-20-15(24-12(16)17)23-11-6-9(8-27-11)7-26(2)14(19)25-13(18)22-10-4-3-5-21-10/h3-6,8,21H,7H2,1-2H3,(H4,18,19,22,25)(H5,16,17,20,23,24) |
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| InChIKey | ZUOLQDRCYLQDCN-UHFFFAOYSA-N |
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| XLogP | -0.33 |
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| TPSA | 197.72 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 373.43 |
| LogP ≤ 5 | -0.33 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine (CID 174007460) is 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine is C/N=C(/N=C(N)N)Nc1cc(CN(C)C(N)=NC(N)=Nc2ccc[nH]2)co1.
What is the InChIKey of 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine?
The InChIKey is ZUOLQDRCYLQDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N11O/c1-20-15(24-12(16)17)23-11-6-9(8-27-11)7-26(2)14(19)25-13(18)22-10-4-3-5-21-10/h3-6,8,21H,7H2,1-2H3,(H4,18,19,22,25)(H5,16,17,20,23,24).
What are the key properties of 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine?
1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine has a molecular weight of 373.43 g/mol, XLogP of -0.33, 4 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-methyl-3-[4-[[methyl-[N'-[N'-(1H-pyrrol-2-yl)carbamimidoyl]carbamimidoyl]amino]methyl]furan-2-yl]guanidine is sourced from PubChem (CID 174007460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).