About 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride
3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride (PubChem CID 22241128) has the molecular formula C23H25ClN4O
and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride.
Molecular Properties
| Compound Name | 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride |
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| PubChem CID | 22241128 |
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| Molecular Formula | C23H25ClN4O |
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| Molecular Weight | 408.93 g/mol |
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| Exact Mass | 408.17 |
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| IUPAC Name | 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride |
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| SMILES | Cl.[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(C(=O)N3CC=CC3)c(C)c2)c1 |
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| InChI | InChI=1S/C23H24N4O.ClH/c1-17-15-18(10-11-21(17)23(28)27-13-3-4-14-27)7-6-12-26(2)20-9-5-8-19(16-20)22(24)25;/h3-5,8-11,15-16H,12-14H2,1-2H3,(H3,24,25);1H |
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| InChIKey | BADMEOGADZYKKP-UHFFFAOYSA-N |
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| XLogP | 3.20 |
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| TPSA | 73.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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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 | 408.93 |
| LogP ≤ 5 | 3.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride?
The IUPAC name of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride (CID 22241128) is 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(C(=O)N3CC=CC3)c(C)c2)c1.
What is the InChIKey of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride?
The InChIKey is BADMEOGADZYKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O.ClH/c1-17-15-18(10-11-21(17)23(28)27-13-3-4-14-27)7-6-12-26(2)20-9-5-8-19(16-20)22(24)25;/h3-5,8-11,15-16H,12-14H2,1-2H3,(H3,24,25);1H.
What are the key properties of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride?
3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 22241128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).