About 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide
2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide (PubChem CID 166633946) has the molecular formula C38H37N5O4
and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide.
Molecular Properties
| Compound Name | 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide |
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| PubChem CID | 166633946 |
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| Molecular Formula | C38H37N5O4 |
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| Molecular Weight | 627.75 g/mol |
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| Exact Mass | 627.28 |
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| IUPAC Name | 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide |
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| SMILES | COc1ccc(-c2cccc(C(=O)N(C)Cc3ccncc3)c2)cc1C(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1 |
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| InChI | InChI=1S/C38H37N5O4/c1-26-7-4-9-30(21-26)36(44)41-20-19-40-32-11-6-12-33(24-32)42-37(45)34-23-29(13-14-35(34)47-3)28-8-5-10-31(22-28)38(46)43(2)25-27-15-17-39-18-16-27/h4-18,21-24,40H,19-20,25H2,1-3H3,(H,41,44)(H,42,45) |
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| InChIKey | TWAJJKNZPTXWJK-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 112.66 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.75 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 3 |
| 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 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide?
The IUPAC name of 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide (CID 166633946) is 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide is COc1ccc(-c2cccc(C(=O)N(C)Cc3ccncc3)c2)cc1C(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1.
What is the InChIKey of 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide?
The InChIKey is TWAJJKNZPTXWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O4/c1-26-7-4-9-30(21-26)36(44)41-20-19-40-32-11-6-12-33(24-32)42-37(45)34-23-29(13-14-35(34)47-3)28-8-5-10-31(22-28)38(46)43(2)25-27-15-17-39-18-16-27/h4-18,21-24,40H,19-20,25H2,1-3H3,(H,41,44)(H,42,45).
What are the key properties of 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide?
2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide has a molecular weight of 627.75 g/mol, XLogP of 6.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 166633946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).