N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

C27H33N3O+2 — CID 8621819

About N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8621819) has the molecular formula C27H33N3O+2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 8621819
• Molecular Formula: C27H33N3O+2
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.26
• IUPAC Name: N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: C[C@H](NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1cccc2ccccc12
• InChI: InChI=1S/C27H31N3O/c1-22(25-15-7-13-24-12-5-6-14-26(24)25)28-27(31)21-30-19-17-29(18-20-30)16-8-11-23-9-3-2-4-10-23/h2-15,22H,16-21H2,1H3,(H,28,31)/p+2/b11-8+/t22-/m0/s1
• InChIKey: HSUGOZNKBAQYIB-NJTIBFSMSA-P
• XLogP: 1.51
• TPSA: 37.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (CID 8621819) is N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is C[C@H](NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1cccc2ccccc12.

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

The InChIKey is HSUGOZNKBAQYIB-NJTIBFSMSA-P. The full InChI is InChI=1S/C27H31N3O/c1-22(25-15-7-13-24-12-5-6-14-26(24)25)28-27(31)21-30-19-17-29(18-20-30)16-8-11-23-9-3-2-4-10-23/h2-15,22H,16-21H2,1H3,(H,28,31)/p+2/b11-8+/t22-/m0/s1.

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

N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 415.58 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8621819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).