About 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide (PubChem CID 44561239) has the molecular formula C30H31Cl2N5O2
and a molecular weight of 564.52 g/mol. Its IUPAC name is 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide |
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| PubChem CID | 44561239 |
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| Molecular Formula | C30H31Cl2N5O2 |
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| Molecular Weight | 564.52 g/mol |
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| Exact Mass | 563.19 |
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| IUPAC Name | 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide |
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| SMILES | CN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1 |
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| InChI | InChI=1S/C30H31Cl2N5O2/c1-35(29(38)20-37(16-13-33)25-11-12-26(31)27(32)18-25)28(19-36-14-2-3-15-36)22-9-7-21(8-10-22)23-5-4-6-24(17-23)30(34)39/h4-12,17-18,28H,2-3,14-16,19-20H2,1H3,(H2,34,39) |
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| InChIKey | WOLXSMOIVRMEIL-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 93.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 564.52 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
The IUPAC name of 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide (CID 44561239) is 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide.
What is the SMILES notation for 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
The canonical SMILES for 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide is CN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
The InChIKey is WOLXSMOIVRMEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O2/c1-35(29(38)20-37(16-13-33)25-11-12-26(31)27(32)18-25)28(19-36-14-2-3-15-36)22-9-7-21(8-10-22)23-5-4-6-24(17-23)30(34)39/h4-12,17-18,28H,2-3,14-16,19-20H2,1H3,(H2,34,39).
What are the key properties of 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide has a molecular weight of 564.52 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide is sourced from PubChem (CID 44561239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).