About [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
[1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10438750) has the molecular formula C38H52N4O3
and a molecular weight of 612.86 g/mol. Its IUPAC name is [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.
Molecular Properties
| Compound Name | [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| PubChem CID | 10438750 |
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| Molecular Formula | C38H52N4O3 |
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| Molecular Weight | 612.86 g/mol |
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| Exact Mass | 612.40 |
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| IUPAC Name | [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| SMILES | CC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCOCCCCN2CCC[C@H]2CNc2ccccc2)CC1 |
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| InChI | InChI=1S/C38H52N4O3/c1-38(45-37(43)40-36-21-9-8-20-35(36)32-15-4-2-5-16-32)22-27-41(28-23-38)24-10-12-29-44-30-13-11-25-42-26-14-19-34(42)31-39-33-17-6-3-7-18-33/h2-9,15-18,20-21,34,39H,10-14,19,22-31H2,1H3,(H,40,43)/t34-/m0/s1 |
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| InChIKey | MOCJSXWJQGDFOV-UMSFTDKQSA-N |
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| XLogP | 7.91 |
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| TPSA | 66.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.86 |
| LogP ≤ 5 | 7.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10438750) is [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is CC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCOCCCCN2CCC[C@H]2CNc2ccccc2)CC1.
What is the InChIKey of [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is MOCJSXWJQGDFOV-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H52N4O3/c1-38(45-37(43)40-36-21-9-8-20-35(36)32-15-4-2-5-16-32)22-27-41(28-23-38)24-10-12-29-44-30-13-11-25-42-26-14-19-34(42)31-39-33-17-6-3-7-18-33/h2-9,15-18,20-21,34,39H,10-14,19,22-31H2,1H3,(H,40,43)/t34-/m0/s1.
What are the key properties of [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 612.86 g/mol, XLogP of 7.91, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10438750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).