3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide

C21H21ClN4O3 — CID 75067343

About 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide

3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 75067343) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
• PubChem CID: 75067343
• Molecular Formula: C21H21ClN4O3
• Molecular Weight: 412.88 g/mol
• Exact Mass: 412.13
• IUPAC Name: 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
• SMILES: O=C(C=Cc1cccc(C=CC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1)NO
• InChI: InChI=1S/C21H21ClN4O3/c22-16-3-1-6-19(15-16)25-11-13-26(14-12-25)21(28)10-8-18-5-2-4-17(23-18)7-9-20(27)24-29/h1-10,15,29H,11-14H2,(H,24,27)
• InChIKey: HRLGNPDYWYDPQR-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.88
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?

The IUPAC name of 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (CID 75067343) is 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?

The canonical SMILES for 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is O=C(C=Cc1cccc(C=CC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1)NO.

What is the InChIKey of 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?

The InChIKey is HRLGNPDYWYDPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-16-3-1-6-19(15-16)25-11-13-26(14-12-25)21(28)10-8-18-5-2-4-17(23-18)7-9-20(27)24-29/h1-10,15,29H,11-14H2,(H,24,27).

What are the key properties of 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?

3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 412.88 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 75067343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).