N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide

C20H27ClIN7O2 — CID 109434502

About N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide

N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 109434502) has the molecular formula C20H27ClIN7O2 and a molecular weight of 559.84 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 109434502
• Molecular Formula: C20H27ClIN7O2
• Molecular Weight: 559.84 g/mol
• Exact Mass: 559.10
• IUPAC Name: N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)Nc1cccc(Cl)c1C)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C20H26ClN7O2.HI/c1-14-16(21)5-4-6-17(14)25-18(29)7-8-23-20(22-2)27-9-10-28(19(30)13-27)15-11-24-26(3)12-15;/h4-6,11-12H,7-10,13H2,1-3H3,(H,22,23)(H,25,29);1H
• InChIKey: FBMQSJGBHHZVGA-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 94.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.84
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide (CID 109434502) is N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1cccc(Cl)c1C)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?

The InChIKey is FBMQSJGBHHZVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O2.HI/c1-14-16(21)5-4-6-17(14)25-18(29)7-8-23-20(22-2)27-9-10-28(19(30)13-27)15-11-24-26(3)12-15;/h4-6,11-12H,7-10,13H2,1-3H3,(H,22,23)(H,25,29);1H.

What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?

N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 559.84 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109434502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).