N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

C25H34N4O2+2 — CID 8544276

About N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8544276) has the molecular formula C25H34N4O2+2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 8544276
• Molecular Formula: C25H34N4O2+2
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.27
• IUPAC Name: N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: Cc1ccc(NC(=O)CN(C)C(=O)C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc1
• InChI: InChI=1S/C25H32N4O2/c1-21-10-12-23(13-11-21)26-24(30)19-27(2)25(31)20-29-17-15-28(16-18-29)14-6-9-22-7-4-3-5-8-22/h3-13H,14-20H2,1-2H3,(H,26,30)/p+2/b9-6+
• InChIKey: WSNKPVXVTSDKQB-RMKNXTFCSA-P
• XLogP: -0.11
• TPSA: 58.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (CID 8544276) is N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

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

The canonical SMILES for N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is Cc1ccc(NC(=O)CN(C)C(=O)C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc1.

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

The InChIKey is WSNKPVXVTSDKQB-RMKNXTFCSA-P. The full InChI is InChI=1S/C25H32N4O2/c1-21-10-12-23(13-11-21)26-24(30)19-27(2)25(31)20-29-17-15-28(16-18-29)14-6-9-22-7-4-3-5-8-22/h3-13H,14-20H2,1-2H3,(H,26,30)/p+2/b9-6+.

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

N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 422.57 g/mol, XLogP of -0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8544276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).