About (E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
(E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44529136) has the molecular formula C27H31Cl2N5O2
and a molecular weight of 528.48 g/mol. Its IUPAC name is (E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide |
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| PubChem CID | 44529136 |
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| Molecular Formula | C27H31Cl2N5O2 |
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| Molecular Weight | 528.48 g/mol |
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| Exact Mass | 527.19 |
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| IUPAC Name | (E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide |
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| SMILES | N#Cc1ccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 |
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| InChI | InChI=1S/C27H31Cl2N5O2/c28-24-10-6-20(18-25(24)29)7-11-26(35)31-14-2-1-3-15-34-16-12-23(13-17-34)33-27(36)32-22-8-4-21(19-30)5-9-22/h4-11,18,23H,1-3,12-17H2,(H,31,35)(H2,32,33,36)/b11-7+ |
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| InChIKey | KMDMOHKKCGJMJL-YRNVUSSQSA-N |
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| XLogP | 5.45 |
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| TPSA | 97.26 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.48 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44529136) is (E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is N#Cc1ccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of (E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is KMDMOHKKCGJMJL-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H31Cl2N5O2/c28-24-10-6-20(18-25(24)29)7-11-26(35)31-14-2-1-3-15-34-16-12-23(13-17-34)33-27(36)32-22-8-4-21(19-30)5-9-22/h4-11,18,23H,1-3,12-17H2,(H,31,35)(H2,32,33,36)/b11-7+.
What are the key properties of (E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 528.48 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[(4-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44529136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).