(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide

C25H35N3O+2 — CID 9262311

About (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide

(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide (PubChem CID 9262311) has the molecular formula C25H35N3O+2 and a molecular weight of 393.58 g/mol. Its IUPAC name is (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
• PubChem CID: 9262311
• Molecular Formula: C25H35N3O+2
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.28
• IUPAC Name: (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
• SMILES: C[C@H](CNC(=O)[C@@H](C)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1
• InChI: InChI=1S/C25H33N3O/c1-21(24-13-7-4-8-14-24)20-26-25(29)22(2)28-18-16-27(17-19-28)15-9-12-23-10-5-3-6-11-23/h3-14,21-22H,15-20H2,1-2H3,(H,26,29)/p+2/b12-9+/t21-,22-/m1/s1
• InChIKey: UPGIELPGEYXOKG-JAGOQAECSA-P
• XLogP: 0.79
• TPSA: 37.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide?

The IUPAC name of (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide (CID 9262311) is (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide.

What is the SMILES notation for (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide?

The canonical SMILES for (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide is C[C@H](CNC(=O)[C@@H](C)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1.

What is the InChIKey of (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide?

The InChIKey is UPGIELPGEYXOKG-JAGOQAECSA-P. The full InChI is InChI=1S/C25H33N3O/c1-21(24-13-7-4-8-14-24)20-26-25(29)22(2)28-18-16-27(17-19-28)15-9-12-23-10-5-3-6-11-23/h3-14,21-22H,15-20H2,1-2H3,(H,26,29)/p+2/b12-9+/t21-,22-/m1/s1.

What are the key properties of (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide?

(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide has a molecular weight of 393.58 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide is sourced from PubChem (CID 9262311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).