About N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine
N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine (PubChem CID 53362927) has the molecular formula C23H23ClN4O3
and a molecular weight of 438.92 g/mol. Its IUPAC name is N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine.
Molecular Properties
| Compound Name | N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine |
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| PubChem CID | 53362927 |
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| Molecular Formula | C23H23ClN4O3 |
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| Molecular Weight | 438.92 g/mol |
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| Exact Mass | 438.15 |
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| IUPAC Name | N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine |
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| SMILES | COc1ccc2c(Nc3ccc(/C(C)=N/OCCCN)cc3)c3c(Cl)coc3nc2c1 |
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| InChI | InChI=1S/C23H23ClN4O3/c1-14(28-31-11-3-10-25)15-4-6-16(7-5-15)26-22-18-9-8-17(29-2)12-20(18)27-23-21(22)19(24)13-30-23/h4-9,12-13H,3,10-11,25H2,1-2H3,(H,26,27)/b28-14+ |
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| InChIKey | DASYYRABMDYZEE-CCVNUDIWSA-N |
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| XLogP | 5.48 |
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| TPSA | 94.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 438.92 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine?
The IUPAC name of N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine (CID 53362927) is N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine.
What is the SMILES notation for N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine?
The canonical SMILES for N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine is COc1ccc2c(Nc3ccc(/C(C)=N/OCCCN)cc3)c3c(Cl)coc3nc2c1.
What is the InChIKey of N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine?
The InChIKey is DASYYRABMDYZEE-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-14(28-31-11-3-10-25)15-4-6-16(7-5-15)26-22-18-9-8-17(29-2)12-20(18)27-23-21(22)19(24)13-30-23/h4-9,12-13H,3,10-11,25H2,1-2H3,(H,26,27)/b28-14+.
What are the key properties of N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine?
N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine has a molecular weight of 438.92 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]phenyl]-3-chloro-7-methoxyfuro[2,3-b]quinolin-4-amine is sourced from PubChem (CID 53362927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).