2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide

C23H30N4O2+2 — CID 7460846

About 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide (PubChem CID 7460846) has the molecular formula C23H30N4O2+2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
• PubChem CID: 7460846
• Molecular Formula: C23H30N4O2+2
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.24
• IUPAC Name: 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
• SMILES: COc1ccccc1/C=C/C=N\NC(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1
• InChI: InChI=1S/C23H28N4O2/c1-29-22-12-6-5-10-21(22)11-7-13-24-25-23(28)19-27-16-14-26(15-17-27)18-20-8-3-2-4-9-20/h2-13H,14-19H2,1H3,(H,25,28)/p+2/b11-7+,24-13-
• InChIKey: HPVWFYVLNFZIPA-KNXZYVGWSA-P
• XLogP: -0.21
• TPSA: 59.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?

The IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide (CID 7460846) is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide.

What is the SMILES notation for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?

The canonical SMILES for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide is COc1ccccc1/C=C/C=N\NC(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1.

What is the InChIKey of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?

The InChIKey is HPVWFYVLNFZIPA-KNXZYVGWSA-P. The full InChI is InChI=1S/C23H28N4O2/c1-29-22-12-6-5-10-21(22)11-7-13-24-25-23(28)19-27-16-14-26(15-17-27)18-20-8-3-2-4-9-20/h2-13H,14-19H2,1H3,(H,25,28)/p+2/b11-7+,24-13-.

What are the key properties of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 394.52 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 7460846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).