About N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide
N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide (PubChem CID 22958759) has the molecular formula C30H42N6O3S
and a molecular weight of 566.77 g/mol. Its IUPAC name is N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide |
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| PubChem CID | 22958759 |
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| Molecular Formula | C30H42N6O3S |
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| Molecular Weight | 566.77 g/mol |
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| Exact Mass | 566.30 |
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| IUPAC Name | N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide |
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| SMILES | CC(CCN1CCN(S(C)(=O)=O)C(C(=O)NCCc2cncn2Cc2ccc(N(C)C)cc2)C1)c1ccccc1 |
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| InChI | InChI=1S/C30H42N6O3S/c1-24(26-8-6-5-7-9-26)15-17-34-18-19-36(40(4,38)39)29(22-34)30(37)32-16-14-28-20-31-23-35(28)21-25-10-12-27(13-11-25)33(2)3/h5-13,20,23-24,29H,14-19,21-22H2,1-4H3,(H,32,37) |
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| InChIKey | NDMIKDILLHOLBK-UHFFFAOYSA-N |
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| XLogP | 2.80 |
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| TPSA | 90.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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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 | 566.77 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide?
The IUPAC name of N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide (CID 22958759) is N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide.
What is the SMILES notation for N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide?
The canonical SMILES for N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide is CC(CCN1CCN(S(C)(=O)=O)C(C(=O)NCCc2cncn2Cc2ccc(N(C)C)cc2)C1)c1ccccc1.
What is the InChIKey of N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide?
The InChIKey is NDMIKDILLHOLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3S/c1-24(26-8-6-5-7-9-26)15-17-34-18-19-36(40(4,38)39)29(22-34)30(37)32-16-14-28-20-31-23-35(28)21-25-10-12-27(13-11-25)33(2)3/h5-13,20,23-24,29H,14-19,21-22H2,1-4H3,(H,32,37).
What are the key properties of N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide?
N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide has a molecular weight of 566.77 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[4-(dimethylamino)phenyl]methyl]imidazol-4-yl]ethyl]-1-methylsulfonyl-4-(3-phenylbutyl)piperazine-2-carboxamide is sourced from PubChem (CID 22958759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).