About 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride
4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride (PubChem CID 70137620) has the molecular formula C30H30Cl3N5O4
and a molecular weight of 630.96 g/mol. Its IUPAC name is 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride.
Molecular Properties
| Compound Name | 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride |
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| PubChem CID | 70137620 |
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| Molecular Formula | C30H30Cl3N5O4 |
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| Molecular Weight | 630.96 g/mol |
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| Exact Mass | 629.14 |
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| IUPAC Name | 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride |
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| SMILES | Cl.Cl.N#Cc1ccc(CC(c2cnc[nH]2)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccc(OCCO)c1 |
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| InChI | InChI=1S/C30H28ClN5O4.2ClH/c31-23-3-1-4-24(15-23)36-10-9-35(19-30(36)38)28(27-18-33-20-34-27)13-21-7-8-22(17-32)29(14-21)40-26-6-2-5-25(16-26)39-12-11-37;;/h1-8,14-16,18,20,28,37H,9-13,19H2,(H,33,34);2*1H |
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| InChIKey | YHQFKYWPQDTJNF-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 114.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 630.96 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride?
The IUPAC name of 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride (CID 70137620) is 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(CC(c2cnc[nH]2)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccc(OCCO)c1.
What is the InChIKey of 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride?
The InChIKey is YHQFKYWPQDTJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O4.2ClH/c31-23-3-1-4-24(15-23)36-10-9-35(19-30(36)38)28(27-18-33-20-34-27)13-21-7-8-22(17-32)29(14-21)40-26-6-2-5-25(16-26)39-12-11-37;;/h1-8,14-16,18,20,28,37H,9-13,19H2,(H,33,34);2*1H.
What are the key properties of 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride?
4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride has a molecular weight of 630.96 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride is sourced from PubChem (CID 70137620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).