About (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44529134) has the molecular formula C27H34Cl2N4O2
and a molecular weight of 517.50 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide |
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| PubChem CID | 44529134 |
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| Molecular Formula | C27H34Cl2N4O2 |
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| Molecular Weight | 517.50 g/mol |
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| Exact Mass | 516.21 |
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| IUPAC Name | (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide |
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| SMILES | Cc1ccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 |
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| InChI | InChI=1S/C27H34Cl2N4O2/c1-20-5-9-22(10-6-20)31-27(35)32-23-13-17-33(18-14-23)16-4-2-3-15-30-26(34)12-8-21-7-11-24(28)25(29)19-21/h5-12,19,23H,2-4,13-18H2,1H3,(H,30,34)(H2,31,32,35)/b12-8+ |
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| InChIKey | DIFXJIVJDNTEBX-XYOKQWHBSA-N |
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| XLogP | 5.89 |
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| TPSA | 73.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.50 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44529134) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is Cc1ccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is DIFXJIVJDNTEBX-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H34Cl2N4O2/c1-20-5-9-22(10-6-20)31-27(35)32-23-13-17-33(18-14-23)16-4-2-3-15-30-26(34)12-8-21-7-11-24(28)25(29)19-21/h5-12,19,23H,2-4,13-18H2,1H3,(H,30,34)(H2,31,32,35)/b12-8+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 517.50 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44529134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).