About [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
[4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10144416) has the molecular formula C35H53N3O3
and a molecular weight of 563.83 g/mol. Its IUPAC name is [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
Molecular Properties
| Compound Name | [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| PubChem CID | 10144416 |
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| Molecular Formula | C35H53N3O3 |
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| Molecular Weight | 563.83 g/mol |
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| Exact Mass | 563.41 |
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| IUPAC Name | [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| SMILES | CC(C)CC1CCCN1CCCCOCCCCN1CCC(C)(OC(=O)Nc2ccccc2-c2ccccc2)CC1 |
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| InChI | InChI=1S/C35H53N3O3/c1-29(2)28-31-16-13-23-38(31)22-10-12-27-40-26-11-9-21-37-24-19-35(3,20-25-37)41-34(39)36-33-18-8-7-17-32(33)30-14-5-4-6-15-30/h4-8,14-15,17-18,29,31H,9-13,16,19-28H2,1-3H3,(H,36,39) |
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| InChIKey | RRTNNKMWIQVOGP-UHFFFAOYSA-N |
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| XLogP | 7.84 |
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| TPSA | 54.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.83 |
| LogP ≤ 5 | 7.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10144416) is [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CC(C)CC1CCCN1CCCCOCCCCN1CCC(C)(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is RRTNNKMWIQVOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O3/c1-29(2)28-31-16-13-23-38(31)22-10-12-27-40-26-11-9-21-37-24-19-35(3,20-25-37)41-34(39)36-33-18-8-7-17-32(33)30-14-5-4-6-15-30/h4-8,14-15,17-18,29,31H,9-13,16,19-28H2,1-3H3,(H,36,39).
What are the key properties of [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 563.83 g/mol, XLogP of 7.84, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10144416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).