About (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one
(2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one (PubChem CID 68733357) has the molecular formula C31H39N3O3
and a molecular weight of 501.67 g/mol. Its IUPAC name is (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one.
Molecular Properties
| Compound Name | (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one |
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| PubChem CID | 68733357 |
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| Molecular Formula | C31H39N3O3 |
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| Molecular Weight | 501.67 g/mol |
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| Exact Mass | 501.30 |
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| IUPAC Name | (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one |
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| SMILES | CCN(CC)c1ccc([C@H]2N(CCc3ccc(OC)cc3)C(=O)[C@H](COCc3ccccc3)N2C)cc1 |
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| InChI | InChI=1S/C31H39N3O3/c1-5-33(6-2)27-16-14-26(15-17-27)30-32(3)29(23-37-22-25-10-8-7-9-11-25)31(35)34(30)21-20-24-12-18-28(36-4)19-13-24/h7-19,29-30H,5-6,20-23H2,1-4H3/t29-,30+/m0/s1 |
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| InChIKey | UKMCDBIDBWELET-XZWHSSHBSA-N |
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| XLogP | 5.14 |
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| TPSA | 45.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.67 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one?
The IUPAC name of (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one (CID 68733357) is (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one.
What is the SMILES notation for (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one?
The canonical SMILES for (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one is CCN(CC)c1ccc([C@H]2N(CCc3ccc(OC)cc3)C(=O)[C@H](COCc3ccccc3)N2C)cc1.
What is the InChIKey of (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one?
The InChIKey is UKMCDBIDBWELET-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-5-33(6-2)27-16-14-26(15-17-27)30-32(3)29(23-37-22-25-10-8-7-9-11-25)31(35)34(30)21-20-24-12-18-28(36-4)19-13-24/h7-19,29-30H,5-6,20-23H2,1-4H3/t29-,30+/m0/s1.
What are the key properties of (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one?
(2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one has a molecular weight of 501.67 g/mol, XLogP of 5.14, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[4-(diethylamino)phenyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(phenylmethoxymethyl)imidazolidin-4-one is sourced from PubChem (CID 68733357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).