(E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide

C32H45N5O4 — CID 20694709

About (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide

(E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide (PubChem CID 20694709) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide
• PubChem CID: 20694709
• Molecular Formula: C32H45N5O4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.35
• IUPAC Name: (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide
• SMILES: CN(C)NC(=O)C1(Cc2ccccc2)CCCN(C(=O)C(COCc2ccccc2)NC(=O)/C=C/CC(C)(C)N)C1
• InChI: InChI=1S/C32H45N5O4/c1-31(2,33)18-11-17-28(38)34-27(23-41-22-26-15-9-6-10-16-26)29(39)37-20-12-19-32(24-37,30(40)35-36(3)4)21-25-13-7-5-8-14-25/h5-11,13-17,27H,12,18-24,33H2,1-4H3,(H,34,38)(H,35,40)/b17-11+
• InChIKey: MKTHSCLUBYKWJU-GZTJUZNOSA-N
• XLogP: 2.82
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide?

The IUPAC name of (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide (CID 20694709) is (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide.

What is the SMILES notation for (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide?

The canonical SMILES for (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide is CN(C)NC(=O)C1(Cc2ccccc2)CCCN(C(=O)C(COCc2ccccc2)NC(=O)/C=C/CC(C)(C)N)C1.

What is the InChIKey of (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide?

The InChIKey is MKTHSCLUBYKWJU-GZTJUZNOSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-31(2,33)18-11-17-28(38)34-27(23-41-22-26-15-9-6-10-16-26)29(39)37-20-12-19-32(24-37,30(40)35-36(3)4)21-25-13-7-5-8-14-25/h5-11,13-17,27H,12,18-24,33H2,1-4H3,(H,34,38)(H,35,40)/b17-11+.

What are the key properties of (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide?

(E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide has a molecular weight of 563.74 g/mol, XLogP of 2.82, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[1-[3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-5-methylhex-2-enamide is sourced from PubChem (CID 20694709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).