About N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide (PubChem CID 68921766) has the molecular formula C32H32ClN3O3
and a molecular weight of 542.08 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide.
Molecular Properties
| Compound Name | N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide |
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| PubChem CID | 68921766 |
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| Molecular Formula | C32H32ClN3O3 |
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| Molecular Weight | 542.08 g/mol |
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| Exact Mass | 541.21 |
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| IUPAC Name | N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide |
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| SMILES | CC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCCCn3cccc3)cc2)c2ccccc21 |
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| InChI | InChI=1S/C32H32ClN3O3/c1-23-22-31(36(24(2)37)27-14-12-26(33)13-15-27)29-8-3-4-9-30(29)35(23)32(38)25-10-16-28(17-11-25)39-21-7-20-34-18-5-6-19-34/h3-6,8-19,23,31H,7,20-22H2,1-2H3 |
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| InChIKey | HSAWPMNBFDVTTI-UHFFFAOYSA-N |
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| XLogP | 7.14 |
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| TPSA | 54.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.08 |
| LogP ≤ 5 | 7.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide (CID 68921766) is N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide is CC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OCCCn3cccc3)cc2)c2ccccc21.
What is the InChIKey of N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The InChIKey is HSAWPMNBFDVTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O3/c1-23-22-31(36(24(2)37)27-14-12-26(33)13-15-27)29-8-3-4-9-30(29)35(23)32(38)25-10-16-28(17-11-25)39-21-7-20-34-18-5-6-19-34/h3-6,8-19,23,31H,7,20-22H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide?
N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide has a molecular weight of 542.08 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide is sourced from PubChem (CID 68921766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).