About N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide
N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide (PubChem CID 23995144) has the molecular formula C38H40N6O
and a molecular weight of 596.78 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide.
Molecular Properties
| Compound Name | N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide |
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| PubChem CID | 23995144 |
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| Molecular Formula | C38H40N6O |
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| Molecular Weight | 596.78 g/mol |
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| Exact Mass | 596.33 |
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| IUPAC Name | N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide |
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| SMILES | NCc1cccc(CN(Cc2cccc(-c3ccc(N4CCN(c5ccccn5)CC4)c(N)c3)c2)C(=O)Cc2ccccc2)c1 |
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| InChI | InChI=1S/C38H40N6O/c39-26-30-10-6-11-31(22-30)27-44(38(45)24-29-8-2-1-3-9-29)28-32-12-7-13-33(23-32)34-15-16-36(35(40)25-34)42-18-20-43(21-19-42)37-14-4-5-17-41-37/h1-17,22-23,25H,18-21,24,26-28,39-40H2 |
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| InChIKey | ABEAJQFUKINFLF-UHFFFAOYSA-N |
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| XLogP | 5.89 |
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| TPSA | 91.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.78 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide (CID 23995144) is N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide is NCc1cccc(CN(Cc2cccc(-c3ccc(N4CCN(c5ccccn5)CC4)c(N)c3)c2)C(=O)Cc2ccccc2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide?
The InChIKey is ABEAJQFUKINFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O/c39-26-30-10-6-11-31(22-30)27-44(38(45)24-29-8-2-1-3-9-29)28-32-12-7-13-33(23-32)34-15-16-36(35(40)25-34)42-18-20-43(21-19-42)37-14-4-5-17-41-37/h1-17,22-23,25H,18-21,24,26-28,39-40H2.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide?
N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide has a molecular weight of 596.78 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide is sourced from PubChem (CID 23995144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).