About 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea
1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea (PubChem CID 71047850) has the molecular formula C32H44N6O2
and a molecular weight of 544.74 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea.
Molecular Properties
| Compound Name | 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea |
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| PubChem CID | 71047850 |
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| Molecular Formula | C32H44N6O2 |
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| Molecular Weight | 544.74 g/mol |
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| Exact Mass | 544.35 |
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| IUPAC Name | 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea |
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| SMILES | CC(NC(=O)N(CCCCN)NC(=O)c1ccc(CN2CCN(C(C)C)CC2)cc1)c1cccc2ccccc12 |
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| InChI | InChI=1S/C32H44N6O2/c1-24(2)37-21-19-36(20-22-37)23-26-13-15-28(16-14-26)31(39)35-38(18-7-6-17-33)32(40)34-25(3)29-12-8-10-27-9-4-5-11-30(27)29/h4-5,8-16,24-25H,6-7,17-23,33H2,1-3H3,(H,34,40)(H,35,39) |
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| InChIKey | YYZBRASAUKCNNN-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 93.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.74 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea?
The IUPAC name of 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea (CID 71047850) is 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea.
What is the SMILES notation for 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea?
The canonical SMILES for 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea is CC(NC(=O)N(CCCCN)NC(=O)c1ccc(CN2CCN(C(C)C)CC2)cc1)c1cccc2ccccc12.
What is the InChIKey of 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea?
The InChIKey is YYZBRASAUKCNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O2/c1-24(2)37-21-19-36(20-22-37)23-26-13-15-28(16-14-26)31(39)35-38(18-7-6-17-33)32(40)34-25(3)29-12-8-10-27-9-4-5-11-30(27)29/h4-5,8-16,24-25H,6-7,17-23,33H2,1-3H3,(H,34,40)(H,35,39).
What are the key properties of 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea?
1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea has a molecular weight of 544.74 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea is sourced from PubChem (CID 71047850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).