About N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide
N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide (PubChem CID 44574868) has the molecular formula C33H34N4O3
and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide.
Molecular Properties
| Compound Name | N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide |
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| PubChem CID | 44574868 |
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| Molecular Formula | C33H34N4O3 |
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| Molecular Weight | 534.66 g/mol |
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| Exact Mass | 534.26 |
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| IUPAC Name | N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide |
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| SMILES | O=C(Cc1nccn1Cc1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1 |
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| InChI | InChI=1S/C33H34N4O3/c38-30(24-40-31-8-2-1-3-9-31)22-34-17-16-25-11-14-29(15-12-25)36-33(39)21-32-35-18-19-37(32)23-26-10-13-27-6-4-5-7-28(27)20-26/h1-15,18-20,30,34,38H,16-17,21-24H2,(H,36,39)/t30-/m0/s1 |
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| InChIKey | QMKCPJFVWUHBTI-PMERELPUSA-N |
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| XLogP | 4.84 |
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| TPSA | 88.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.66 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide (CID 44574868) is N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide is O=C(Cc1nccn1Cc1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide?
The InChIKey is QMKCPJFVWUHBTI-PMERELPUSA-N. The full InChI is InChI=1S/C33H34N4O3/c38-30(24-40-31-8-2-1-3-9-31)22-34-17-16-25-11-14-29(15-12-25)36-33(39)21-32-35-18-19-37(32)23-26-10-13-27-6-4-5-7-28(27)20-26/h1-15,18-20,30,34,38H,16-17,21-24H2,(H,36,39)/t30-/m0/s1.
What are the key properties of N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide?
N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide has a molecular weight of 534.66 g/mol, XLogP of 4.84, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-[1-(naphthalen-2-ylmethyl)imidazol-2-yl]acetamide is sourced from PubChem (CID 44574868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).