About N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride
N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride (PubChem CID 90979805) has the molecular formula C32H45ClN4O6
and a molecular weight of 617.19 g/mol. Its IUPAC name is N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride.
Molecular Properties
| Compound Name | N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride |
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| PubChem CID | 90979805 |
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| Molecular Formula | C32H45ClN4O6 |
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| Molecular Weight | 617.19 g/mol |
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| Exact Mass | 616.30 |
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| IUPAC Name | N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride |
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| SMILES | CC(=O)N1CCOC(CNc2ccccc2)C1.CCC(=O)Cl.CCC(=O)N(CC1CN(C(C)=O)CCO1)c1ccccc1 |
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| InChI | InChI=1S/C16H22N2O3.C13H18N2O2.C3H5ClO/c1-3-16(20)18(14-7-5-4-6-8-14)12-15-11-17(13(2)19)9-10-21-15;1-11(16)15-7-8-17-13(10-15)9-14-12-5-3-2-4-6-12;1-2-3(4)5/h4-8,15H,3,9-12H2,1-2H3;2-6,13-14H,7-10H2,1H3;2H2,1H3 |
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| InChIKey | GVJJRIJUFRPGCZ-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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| TPSA | 108.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 617.19 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride?
The IUPAC name of N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride (CID 90979805) is N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride.
What is the SMILES notation for N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride?
The canonical SMILES for N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride is CC(=O)N1CCOC(CNc2ccccc2)C1.CCC(=O)Cl.CCC(=O)N(CC1CN(C(C)=O)CCO1)c1ccccc1.
What is the InChIKey of N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride?
The InChIKey is GVJJRIJUFRPGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.C13H18N2O2.C3H5ClO/c1-3-16(20)18(14-7-5-4-6-8-14)12-15-11-17(13(2)19)9-10-21-15;1-11(16)15-7-8-17-13(10-15)9-14-12-5-3-2-4-6-12;1-2-3(4)5/h4-8,15H,3,9-12H2,1-2H3;2-6,13-14H,7-10H2,1H3;2H2,1H3.
What are the key properties of N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride?
N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride has a molecular weight of 617.19 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride is sourced from PubChem (CID 90979805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).