About 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine
1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine (PubChem CID 118009774) has the molecular formula C32H36N6O4
and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine.
Molecular Properties
| Compound Name | 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine |
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| PubChem CID | 118009774 |
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| Molecular Formula | C32H36N6O4 |
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| Molecular Weight | 568.68 g/mol |
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| Exact Mass | 568.28 |
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| IUPAC Name | 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine |
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| SMILES | COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(CCN6CCOCC6)c5)ccc43)cc2OC)cc1 |
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| InChI | InChI=1S/C32H36N6O4/c1-39-27-7-3-23(4-8-27)22-42-30-10-5-24(17-31(30)40-2)20-38-29-9-6-25(18-28(29)35-32(38)33)26-19-34-37(21-26)12-11-36-13-15-41-16-14-36/h3-10,17-19,21H,11-16,20,22H2,1-2H3,(H2,33,35) |
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| InChIKey | DIGOSQFGMNNGOP-UHFFFAOYSA-N |
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| XLogP | 4.46 |
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| TPSA | 101.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 568.68 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine?
The IUPAC name of 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine (CID 118009774) is 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine.
What is the SMILES notation for 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine?
The canonical SMILES for 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine is COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(CCN6CCOCC6)c5)ccc43)cc2OC)cc1.
What is the InChIKey of 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine?
The InChIKey is DIGOSQFGMNNGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-39-27-7-3-23(4-8-27)22-42-30-10-5-24(17-31(30)40-2)20-38-29-9-6-25(18-28(29)35-32(38)33)26-19-34-37(21-26)12-11-36-13-15-41-16-14-36/h3-10,17-19,21H,11-16,20,22H2,1-2H3,(H2,33,35).
What are the key properties of 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine?
1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine has a molecular weight of 568.68 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 118009774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).