About 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane
2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane (PubChem CID 142904737) has the molecular formula C32H51BrN4O2
and a molecular weight of 603.69 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane.
Molecular Properties
| Compound Name | 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane |
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| PubChem CID | 142904737 |
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| Molecular Formula | C32H51BrN4O2 |
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| Molecular Weight | 603.69 g/mol |
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| Exact Mass | 602.32 |
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| IUPAC Name | 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane |
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| SMILES | CC.CCCCc1ccc(Br)cc1CCc1c(OCC)cccc1C(=O)N/C(N)=N/CCCCN(C)CCC |
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| InChI | InChI=1S/C30H45BrN4O2.C2H6/c1-5-8-12-23-15-17-25(31)22-24(23)16-18-26-27(13-11-14-28(26)37-7-3)29(36)34-30(32)33-19-9-10-21-35(4)20-6-2;1-2/h11,13-15,17,22H,5-10,12,16,18-21H2,1-4H3,(H3,32,33,34,36);1-2H3 |
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| InChIKey | WWJYWFGTOOPACC-UHFFFAOYSA-N |
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| XLogP | 7.17 |
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| TPSA | 79.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 16 |
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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 | 603.69 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane?
The IUPAC name of 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane (CID 142904737) is 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane.
What is the SMILES notation for 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane?
The canonical SMILES for 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane is CC.CCCCc1ccc(Br)cc1CCc1c(OCC)cccc1C(=O)N/C(N)=N/CCCCN(C)CCC.
What is the InChIKey of 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane?
The InChIKey is WWJYWFGTOOPACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45BrN4O2.C2H6/c1-5-8-12-23-15-17-25(31)22-24(23)16-18-26-27(13-11-14-28(26)37-7-3)29(36)34-30(32)33-19-9-10-21-35(4)20-6-2;1-2/h11,13-15,17,22H,5-10,12,16,18-21H2,1-4H3,(H3,32,33,34,36);1-2H3.
What are the key properties of 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane?
2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane has a molecular weight of 603.69 g/mol, XLogP of 7.17, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-butylphenyl)ethyl]-3-ethoxy-N-[N'-[4-[methyl(propyl)amino]butyl]carbamimidoyl]benzamide;ethane is sourced from PubChem (CID 142904737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).