[1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

C38H52N4O3 — CID 10438750

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
• PubChem CID: 10438750
• Molecular Formula: C38H52N4O3
• Molecular Weight: 612.86 g/mol
• Exact Mass: 612.40
• IUPAC Name: [1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCOCCCCN2CCC[C@H]2CNc2ccccc2)CC1
• 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
• InChIKey: MOCJSXWJQGDFOV-UMSFTDKQSA-N
• XLogP: 7.91
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).