About [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone
[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone (PubChem CID 59633936) has the molecular formula C32H40N4O4
and a molecular weight of 544.70 g/mol. Its IUPAC name is [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone.
Molecular Properties
| Compound Name | [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone |
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| PubChem CID | 59633936 |
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| Molecular Formula | C32H40N4O4 |
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| Molecular Weight | 544.70 g/mol |
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| Exact Mass | 544.30 |
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| IUPAC Name | [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone |
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| SMILES | CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCN(C)CC5)ccn4)C3)cc2OC)cc1 |
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| InChI | InChI=1S/C32H40N4O4/c1-4-24-5-7-25(8-6-24)23-40-30-10-9-26(19-31(30)38-3)27-21-36(22-27)32(37)29-20-28(11-12-33-29)39-18-17-35-15-13-34(2)14-16-35/h5-12,19-20,27H,4,13-18,21-23H2,1-3H3 |
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| InChIKey | IPTAYBOCGZIFMP-UHFFFAOYSA-N |
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| XLogP | 4.10 |
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| TPSA | 67.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 544.70 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone?
The IUPAC name of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone (CID 59633936) is [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone.
What is the SMILES notation for [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone?
The canonical SMILES for [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone is CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCN(C)CC5)ccn4)C3)cc2OC)cc1.
What is the InChIKey of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone?
The InChIKey is IPTAYBOCGZIFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-4-24-5-7-25(8-6-24)23-40-30-10-9-26(19-31(30)38-3)27-21-36(22-27)32(37)29-20-28(11-12-33-29)39-18-17-35-15-13-34(2)14-16-35/h5-12,19-20,27H,4,13-18,21-23H2,1-3H3.
What are the key properties of [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone?
[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone has a molecular weight of 544.70 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]methanone is sourced from PubChem (CID 59633936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).