About N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (PubChem CID 91362531) has the molecular formula C38H40N4O4
and a molecular weight of 616.76 g/mol. Its IUPAC name is N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.
Molecular Properties
| Compound Name | N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide |
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| PubChem CID | 91362531 |
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| Molecular Formula | C38H40N4O4 |
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| Molecular Weight | 616.76 g/mol |
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| Exact Mass | 616.30 |
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| IUPAC Name | N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide |
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| SMILES | CCCCOc1ccc(CN(C)CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC |
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| InChI | InChI=1S/C38H40N4O4/c1-4-5-22-46-35-19-16-28(23-36(35)45-3)26-42(2)21-20-27-14-17-31(18-15-27)40-38(44)32-11-7-9-13-34(32)41-37(43)30-24-29-10-6-8-12-33(29)39-25-30/h6-19,23-25H,4-5,20-22,26H2,1-3H3,(H,40,44)(H,41,43) |
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| InChIKey | LTDRWLOWUXCZDW-UHFFFAOYSA-N |
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| XLogP | 7.60 |
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| TPSA | 92.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.76 |
| LogP ≤ 5 | 7.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (CID 91362531) is N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is CCCCOc1ccc(CN(C)CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC.
What is the InChIKey of N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The InChIKey is LTDRWLOWUXCZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O4/c1-4-5-22-46-35-19-16-28(23-36(35)45-3)26-42(2)21-20-27-14-17-31(18-15-27)40-38(44)32-11-7-9-13-34(32)41-37(43)30-24-29-10-6-8-12-33(29)39-25-30/h6-19,23-25H,4-5,20-22,26H2,1-3H3,(H,40,44)(H,41,43).
What are the key properties of N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide has a molecular weight of 616.76 g/mol, XLogP of 7.60, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[(4-butoxy-3-methoxyphenyl)methyl-methylamino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 91362531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).