About N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide
N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide (PubChem CID 126662165) has the molecular formula C34H58N4
and a molecular weight of 522.87 g/mol. Its IUPAC name is N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide.
Molecular Properties
| Compound Name | N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide |
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| PubChem CID | 126662165 |
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| Molecular Formula | C34H58N4 |
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| Molecular Weight | 522.87 g/mol |
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| Exact Mass | 522.47 |
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| IUPAC Name | N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide |
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| SMILES | C=N/C(=N\CCN1CCC(CCC(/C=C\CC2=CCC(C(=C)N(C)CCCC)CC2)=C/CC)CC1)C(C)C |
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| InChI | InChI=1S/C34H58N4/c1-8-10-24-37(7)29(5)33-19-17-31(18-20-33)14-11-13-30(12-9-2)15-16-32-21-25-38(26-22-32)27-23-36-34(35-6)28(3)4/h11-13,17,28,32-33H,5-6,8-10,14-16,18-27H2,1-4,7H3/b13-11-,30-12+,36-34- |
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| InChIKey | MEPPVYGJQHUTLO-PSCLKBCSSA-N |
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| XLogP | 8.49 |
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| TPSA | 31.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.87 |
| LogP ≤ 5 | 8.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide?
The IUPAC name of N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide (CID 126662165) is N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide.
What is the SMILES notation for N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide?
The canonical SMILES for N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide is C=N/C(=N\CCN1CCC(CCC(/C=C\CC2=CCC(C(=C)N(C)CCCC)CC2)=C/CC)CC1)C(C)C.
What is the InChIKey of N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide?
The InChIKey is MEPPVYGJQHUTLO-PSCLKBCSSA-N. The full InChI is InChI=1S/C34H58N4/c1-8-10-24-37(7)29(5)33-19-17-31(18-20-33)14-11-13-30(12-9-2)15-16-32-21-25-38(26-22-32)27-23-36-34(35-6)28(3)4/h11-13,17,28,32-33H,5-6,8-10,14-16,18-27H2,1-4,7H3/b13-11-,30-12+,36-34-.
What are the key properties of N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide?
N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide has a molecular weight of 522.87 g/mol, XLogP of 8.49, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-[(Z)-3-[(Z)-3-[4-[1-[butyl(methyl)amino]ethenyl]cyclohexen-1-yl]prop-1-enyl]hex-3-enyl]piperidin-1-yl]ethyl]-2-methyl-N-methylidenepropanimidamide is sourced from PubChem (CID 126662165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).