About 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine
1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine (PubChem CID 86580165) has the molecular formula C32H29Cl2N5O2
and a molecular weight of 586.52 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine.
Molecular Properties
| Compound Name | 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine |
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| PubChem CID | 86580165 |
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| Molecular Formula | C32H29Cl2N5O2 |
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| Molecular Weight | 586.52 g/mol |
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| Exact Mass | 585.17 |
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| IUPAC Name | 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine |
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| SMILES | COc1ccc(Oc2ccccc2N/C(=N/CCCNc2ccnc3cc(Cl)ccc23)Nc2cccc(Cl)c2)cc1 |
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| InChI | InChI=1S/C32H29Cl2N5O2/c1-40-25-11-13-26(14-12-25)41-31-9-3-2-8-29(31)39-32(38-24-7-4-6-22(33)20-24)37-18-5-17-35-28-16-19-36-30-21-23(34)10-15-27(28)30/h2-4,6-16,19-21H,5,17-18H2,1H3,(H,35,36)(H2,37,38,39) |
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| InChIKey | MEWXTULODCRORX-UHFFFAOYSA-N |
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| XLogP | 8.72 |
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| TPSA | 79.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.52 |
| LogP ≤ 5 | 8.72 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine?
The IUPAC name of 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine (CID 86580165) is 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine?
The canonical SMILES for 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine is COc1ccc(Oc2ccccc2N/C(=N/CCCNc2ccnc3cc(Cl)ccc23)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine?
The InChIKey is MEWXTULODCRORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O2/c1-40-25-11-13-26(14-12-25)41-31-9-3-2-8-29(31)39-32(38-24-7-4-6-22(33)20-24)37-18-5-17-35-28-16-19-36-30-21-23(34)10-15-27(28)30/h2-4,6-16,19-21H,5,17-18H2,1H3,(H,35,36)(H2,37,38,39).
What are the key properties of 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine?
1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine has a molecular weight of 586.52 g/mol, XLogP of 8.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[2-(4-methoxyphenoxy)phenyl]guanidine is sourced from PubChem (CID 86580165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).