(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

C₂₂H₂₁ClN₄O₃ — CID 108824562

About (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 108824562) has the molecular formula C₂₂H₂₁ClN₄O₃ and a molecular weight of 424.89 g/mol. Its IUPAC name is (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
• PubChem CID: 108824562
• Molecular Formula: C₂₂H₂₁ClN₄O₃
• Molecular Weight: 424.89 g/mol
• Exact Mass: 424.13
• IUPAC Name: (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C/N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H21ClN4O3/c23-18-3-1-2-4-19(18)25-22(28)17(12-24)14-27-9-7-26(8-10-27)13-16-5-6-20-21(11-16)30-15-29-20/h1-6,11,14H,7-10,13,15H2,(H,25,28)/b17-14-
• InChIKey: UAVYECXTBLXPNG-VKAVYKQESA-N
• XLogP: 3.23
• TPSA: 77.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.89
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 108824562) is (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)Nc1ccccc1Cl.

What is the InChIKey of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?

The InChIKey is UAVYECXTBLXPNG-VKAVYKQESA-N. The full InChI is InChI=1S/C22H21ClN4O3/c23-18-3-1-2-4-19(18)25-22(28)17(12-24)14-27-9-7-26(8-10-27)13-16-5-6-20-21(11-16)30-15-29-20/h1-6,11,14H,7-10,13,15H2,(H,25,28)/b17-14-.

What are the key properties of (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?

(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 424.89 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108824562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108824562 — identifiers, structure, computed properties (public domain)

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