4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid

C₂₀H₃₂N₂O₂ — CID 122127811

About 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid

4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid (PubChem CID 122127811) has the molecular formula C₂₀H₃₂N₂O₂ and a molecular weight of 332.49 g/mol. Its IUPAC name is 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid
• PubChem CID: 122127811
• Molecular Formula: C₂₀H₃₂N₂O₂
• Molecular Weight: 332.49 g/mol
• Exact Mass: 332.25
• IUPAC Name: 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid
• SMILES: CC(C)CC(CNC1CCN(CCc2ccccc2)CC1)C(=O)O
• InChI: InChI=1S/C20H32N2O2/c1-16(2)14-18(20(23)24)15-21-19-9-12-22(13-10-19)11-8-17-6-4-3-5-7-17/h3-7,16,18-19,21H,8-15H2,1-2H3,(H,23,24)
• InChIKey: SRHRQQFUMKIKPD-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.49
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid?

The IUPAC name of 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid (CID 122127811) is 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid.

What is the SMILES notation for 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid?

The canonical SMILES for 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid is CC(C)CC(CNC1CCN(CCc2ccccc2)CC1)C(=O)O.

What is the InChIKey of 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid?

The InChIKey is SRHRQQFUMKIKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-16(2)14-18(20(23)24)15-21-19-9-12-22(13-10-19)11-8-17-6-4-3-5-7-17/h3-7,16,18-19,21H,8-15H2,1-2H3,(H,23,24).

What are the key properties of 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid?

4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid has a molecular weight of 332.49 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]pentanoic acid is sourced from PubChem (CID 122127811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122127811 — identifiers, structure, computed properties (public domain)

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