About 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one
1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one (PubChem CID 135141648) has the molecular formula C29H37N3O3
and a molecular weight of 475.63 g/mol. Its IUPAC name is 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one.
Molecular Properties
| Compound Name | 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one |
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| PubChem CID | 135141648 |
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| Molecular Formula | C29H37N3O3 |
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| Molecular Weight | 475.63 g/mol |
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| Exact Mass | 475.28 |
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| IUPAC Name | 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one |
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| SMILES | CCN(N)c1c(OC)cc(C(CC(=O)CCc2ccccc2)c2ccc(C)c(CO)c2)c(C)c1N |
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| InChI | InChI=1S/C29H37N3O3/c1-5-32(31)29-27(35-4)17-25(20(3)28(29)30)26(22-13-11-19(2)23(15-22)18-33)16-24(34)14-12-21-9-7-6-8-10-21/h6-11,13,15,17,26,33H,5,12,14,16,18,30-31H2,1-4H3 |
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| InChIKey | HCDZLUPGIXJJET-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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| TPSA | 101.81 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 475.63 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one?
The IUPAC name of 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one (CID 135141648) is 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one.
What is the SMILES notation for 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one?
The canonical SMILES for 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one is CCN(N)c1c(OC)cc(C(CC(=O)CCc2ccccc2)c2ccc(C)c(CO)c2)c(C)c1N.
What is the InChIKey of 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one?
The InChIKey is HCDZLUPGIXJJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-5-32(31)29-27(35-4)17-25(20(3)28(29)30)26(22-13-11-19(2)23(15-22)18-33)16-24(34)14-12-21-9-7-6-8-10-21/h6-11,13,15,17,26,33H,5,12,14,16,18,30-31H2,1-4H3.
What are the key properties of 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one?
1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one has a molecular weight of 475.63 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-[amino(ethyl)amino]-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one is sourced from PubChem (CID 135141648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).