2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C29H41N5O4 — CID 18365182

About 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 18365182) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• PubChem CID: 18365182
• Molecular Formula: C29H41N5O4
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.32
• IUPAC Name: 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
• SMILES: CN(C)NC(=O)C1(Cc2ccccc2)CCCN(C(=O)C(COCc2ccccc2)NC(=O)C(C)(C)N)C1
• InChI: InChI=1S/C29H41N5O4/c1-28(2,30)26(36)31-24(20-38-19-23-14-9-6-10-15-23)25(35)34-17-11-16-29(21-34,27(37)32-33(3)4)18-22-12-7-5-8-13-22/h5-10,12-15,24H,11,16-21,30H2,1-4H3,(H,31,36)(H,32,37)
• InChIKey: VYBJANBOQVYIAI-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 18365182) is 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CN(C)NC(=O)C1(Cc2ccccc2)CCCN(C(=O)C(COCc2ccccc2)NC(=O)C(C)(C)N)C1.

What is the InChIKey of 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

The InChIKey is VYBJANBOQVYIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-28(2,30)26(36)31-24(20-38-19-23-14-9-6-10-15-23)25(35)34-17-11-16-29(21-34,27(37)32-33(3)4)18-22-12-7-5-8-13-22/h5-10,12-15,24H,11,16-21,30H2,1-4H3,(H,31,36)(H,32,37).

What are the key properties of 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?

2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 523.68 g/mol, XLogP of 1.87, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 18365182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).