4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide

C33H49N3O3 — CID 54398129

About 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide

4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide (PubChem CID 54398129) has the molecular formula C33H49N3O3 and a molecular weight of 535.77 g/mol. Its IUPAC name is 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
• PubChem CID: 54398129
• Molecular Formula: C33H49N3O3
• Molecular Weight: 535.77 g/mol
• Exact Mass: 535.38
• IUPAC Name: 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
• SMILES: CC(C)CCN(C)C(CC(C)C)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C33H49N3O3/c1-25(2)18-21-35(5)31(22-26(3)4)32(37)34-30(33(38)36-19-10-7-11-20-36)23-27-14-16-29(17-15-27)39-24-28-12-8-6-9-13-28/h6,8-9,12-17,25-26,30-31H,7,10-11,18-24H2,1-5H3,(H,34,37)
• InChIKey: VLMCGHLIULXVBE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.77
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?

The IUPAC name of 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide (CID 54398129) is 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide.

What is the SMILES notation for 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?

The canonical SMILES for 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide is CC(C)CCN(C)C(CC(C)C)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1.

What is the InChIKey of 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?

The InChIKey is VLMCGHLIULXVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O3/c1-25(2)18-21-35(5)31(22-26(3)4)32(37)34-30(33(38)36-19-10-7-11-20-36)23-27-14-16-29(17-15-27)39-24-28-12-8-6-9-13-28/h6,8-9,12-17,25-26,30-31H,7,10-11,18-24H2,1-5H3,(H,34,37).

What are the key properties of 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?

4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide has a molecular weight of 535.77 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide is sourced from PubChem (CID 54398129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).