About N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide (PubChem CID 176753487) has the molecular formula C41H41N3O4
and a molecular weight of 639.80 g/mol. Its IUPAC name is N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide.
Molecular Properties
| Compound Name | N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide |
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| PubChem CID | 176753487 |
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| Molecular Formula | C41H41N3O4 |
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| Molecular Weight | 639.80 g/mol |
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| Exact Mass | 639.31 |
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| IUPAC Name | N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide |
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| SMILES | CNc1cccc(CNC(=O)c2ccc(-c3ccc(OCc4ccc(OC5CCN(C(=O)c6ccc(C)cc6)CC5)cc4)cc3)cc2)c1 |
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| InChI | InChI=1S/C41H41N3O4/c1-29-6-10-35(11-7-29)41(46)44-24-22-39(23-25-44)48-38-18-8-30(9-19-38)28-47-37-20-16-33(17-21-37)32-12-14-34(15-13-32)40(45)43-27-31-4-3-5-36(26-31)42-2/h3-21,26,39,42H,22-25,27-28H2,1-2H3,(H,43,45) |
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| InChIKey | UDVDFFHSIZHPOO-UHFFFAOYSA-N |
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| XLogP | 7.90 |
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| TPSA | 79.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 639.80 |
| LogP ≤ 5 | 7.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
The IUPAC name of N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide (CID 176753487) is N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide.
What is the SMILES notation for N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
The canonical SMILES for N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide is CNc1cccc(CNC(=O)c2ccc(-c3ccc(OCc4ccc(OC5CCN(C(=O)c6ccc(C)cc6)CC5)cc4)cc3)cc2)c1.
What is the InChIKey of N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
The InChIKey is UDVDFFHSIZHPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N3O4/c1-29-6-10-35(11-7-29)41(46)44-24-22-39(23-25-44)48-38-18-8-30(9-19-38)28-47-37-20-16-33(17-21-37)32-12-14-34(15-13-32)40(45)43-27-31-4-3-5-36(26-31)42-2/h3-21,26,39,42H,22-25,27-28H2,1-2H3,(H,43,45).
What are the key properties of N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide has a molecular weight of 639.80 g/mol, XLogP of 7.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide is sourced from PubChem (CID 176753487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).