About [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
[4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 44530181) has the molecular formula C31H45Cl2N5O2
and a molecular weight of 590.64 g/mol. Its IUPAC name is [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone |
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| PubChem CID | 44530181 |
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| Molecular Formula | C31H45Cl2N5O2 |
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| Molecular Weight | 590.64 g/mol |
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| Exact Mass | 589.30 |
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| IUPAC Name | [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone |
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| SMILES | COc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1CN(C)CCCCN1CCN(c2cccc(Cl)c2Cl)CC1 |
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| InChI | InChI=1S/C31H45Cl2N5O2/c1-24(2)36-18-20-38(21-19-36)31(39)25-10-11-26(29(22-25)40-4)23-34(3)12-5-6-13-35-14-16-37(17-15-35)28-9-7-8-27(32)30(28)33/h7-11,22,24H,5-6,12-21,23H2,1-4H3 |
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| InChIKey | KSUAJGPNMYTDRA-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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| TPSA | 42.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.64 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 44530181) is [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1CN(C)CCCCN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is KSUAJGPNMYTDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45Cl2N5O2/c1-24(2)36-18-20-38(21-19-36)31(39)25-10-11-26(29(22-25)40-4)23-34(3)12-5-6-13-35-14-16-37(17-15-35)28-9-7-8-27(32)30(28)33/h7-11,22,24H,5-6,12-21,23H2,1-4H3.
What are the key properties of [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 590.64 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl-methylamino]methyl]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 44530181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).