About (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 44534576) has the molecular formula C28H33Cl2N5O
and a molecular weight of 526.51 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 44534576 |
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| Molecular Formula | C28H33Cl2N5O |
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| Molecular Weight | 526.51 g/mol |
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| Exact Mass | 525.21 |
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| IUPAC Name | (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one |
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| SMILES | Cn1c(NC2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)nc2ccccc21 |
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| InChI | InChI=1S/C28H33Cl2N5O/c1-33-26-5-3-2-4-25(26)32-28(33)31-22-12-14-34(15-13-22)19-21-10-16-35(17-11-21)27(36)9-7-20-6-8-23(29)24(30)18-20/h2-9,18,21-22H,10-17,19H2,1H3,(H,31,32)/b9-7+ |
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| InChIKey | XNIPPKKAUSSBEB-VQHVLOKHSA-N |
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| XLogP | 5.71 |
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| TPSA | 53.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.51 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 44534576) is (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is Cn1c(NC2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)nc2ccccc21.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XNIPPKKAUSSBEB-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H33Cl2N5O/c1-33-26-5-3-2-4-25(26)32-28(33)31-22-12-14-34(15-13-22)19-21-10-16-35(17-11-21)27(36)9-7-20-6-8-23(29)24(30)18-20/h2-9,18,21-22H,10-17,19H2,1H3,(H,31,32)/b9-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 526.51 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 44534576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).