2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

C22H24ClN5O3 — CID 12005036

About 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (PubChem CID 12005036) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
• PubChem CID: 12005036
• Molecular Formula: C22H24ClN5O3
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.16
• IUPAC Name: 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
• SMILES: O=C(CN1CCN(Cc2ccccc2Cl)CC1)NN=C/C=C\c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H24ClN5O3/c23-20-9-3-1-7-19(20)16-26-12-14-27(15-13-26)17-22(29)25-24-11-5-8-18-6-2-4-10-21(18)28(30)31/h1-11H,12-17H2,(H,25,29)/b8-5-,24-11?
• InChIKey: RUVZFQTYGRCFAU-WNRXLXBKSA-N
• XLogP: 3.18
• TPSA: 91.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.92
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?

The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (CID 12005036) is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.

What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?

The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is O=C(CN1CCN(Cc2ccccc2Cl)CC1)NN=C/C=C\c1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?

The InChIKey is RUVZFQTYGRCFAU-WNRXLXBKSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c23-20-9-3-1-7-19(20)16-26-12-14-27(15-13-26)17-22(29)25-24-11-5-8-18-6-2-4-10-21(18)28(30)31/h1-11H,12-17H2,(H,25,29)/b8-5-,24-11?.

What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 441.92 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 12005036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).