About 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 88924419) has the molecular formula C29H36N6O
and a molecular weight of 484.65 g/mol. Its IUPAC name is 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide |
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| PubChem CID | 88924419 |
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| Molecular Formula | C29H36N6O |
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| Molecular Weight | 484.65 g/mol |
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| Exact Mass | 484.30 |
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| IUPAC Name | 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide |
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| SMILES | N#CCN1CCN(Cc2ccc(-c3ccc(C(C#N)CNC(=O)C4(N)CCCCC4)cc3)cc2)CC1 |
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| InChI | InChI=1S/C29H36N6O/c30-14-15-34-16-18-35(19-17-34)22-23-4-6-24(7-5-23)25-8-10-26(11-9-25)27(20-31)21-33-28(36)29(32)12-2-1-3-13-29/h4-11,27H,1-3,12-13,15-19,21-22,32H2,(H,33,36) |
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| InChIKey | LNEQFEYIINCILT-UHFFFAOYSA-N |
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| XLogP | 3.38 |
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| TPSA | 109.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.65 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide (CID 88924419) is 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide is N#CCN1CCN(Cc2ccc(-c3ccc(C(C#N)CNC(=O)C4(N)CCCCC4)cc3)cc2)CC1.
What is the InChIKey of 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is LNEQFEYIINCILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c30-14-15-34-16-18-35(19-17-34)22-23-4-6-24(7-5-23)25-8-10-26(11-9-25)27(20-31)21-33-28(36)29(32)12-2-1-3-13-29/h4-11,27H,1-3,12-13,15-19,21-22,32H2,(H,33,36).
What are the key properties of 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?
1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 484.65 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 88924419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).