About tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate
tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate (PubChem CID 18173998) has the molecular formula C29H47N4O5-
and a molecular weight of 531.72 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate |
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| PubChem CID | 18173998 |
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| Molecular Formula | C29H47N4O5- |
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| Molecular Weight | 531.72 g/mol |
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| Exact Mass | 531.36 |
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| IUPAC Name | tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate |
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| SMILES | CC(C)(C)OC(=O)NCCc1ccc(NC2CCN(C(=O)NCCCC3CCCCC3)CC2)cc1.O=C[O-] |
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| InChI | InChI=1S/C28H46N4O3.CH2O2/c1-28(2,3)35-27(34)30-19-15-23-11-13-24(14-12-23)31-25-16-20-32(21-17-25)26(33)29-18-7-10-22-8-5-4-6-9-22;2-1-3/h11-14,22,25,31H,4-10,15-21H2,1-3H3,(H,29,33)(H,30,34);1H,(H,2,3)/p-1 |
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| InChIKey | SUCCETVAYULNPG-UHFFFAOYSA-M |
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| XLogP | 4.07 |
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| TPSA | 122.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.72 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?
The IUPAC name of tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate (CID 18173998) is tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate.
What is the SMILES notation for tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?
The canonical SMILES for tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate is CC(C)(C)OC(=O)NCCc1ccc(NC2CCN(C(=O)NCCCC3CCCCC3)CC2)cc1.O=C[O-].
What is the InChIKey of tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?
The InChIKey is SUCCETVAYULNPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H46N4O3.CH2O2/c1-28(2,3)35-27(34)30-19-15-23-11-13-24(14-12-23)31-25-16-20-32(21-17-25)26(33)29-18-7-10-22-8-5-4-6-9-22;2-1-3/h11-14,22,25,31H,4-10,15-21H2,1-3H3,(H,29,33)(H,30,34);1H,(H,2,3)/p-1.
What are the key properties of tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?
tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate has a molecular weight of 531.72 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate is sourced from PubChem (CID 18173998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).