N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide

C33H34ClN5O2 — CID 24753299

About N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide

N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide (PubChem CID 24753299) has the molecular formula C33H34ClN5O2 and a molecular weight of 568.12 g/mol. Its IUPAC name is N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
• PubChem CID: 24753299
• Molecular Formula: C33H34ClN5O2
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.24
• IUPAC Name: N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
• SMILES: CN1CCN(C(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)C(=O)Nc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C33H34ClN5O2/c1-38-17-19-39(20-18-38)31(33(41)36-28-14-12-27(34)13-15-28)21-23-7-9-25(10-8-23)32(40)37-30-22-26(11-16-29(30)35)24-5-3-2-4-6-24/h2-16,22,31H,17-21,35H2,1H3,(H,36,41)(H,37,40)
• InChIKey: HOXFKCDMTSBFOD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 90.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide?

The IUPAC name of N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide (CID 24753299) is N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide.

What is the SMILES notation for N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide?

The canonical SMILES for N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide is CN1CCN(C(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)C(=O)Nc2ccc(Cl)cc2)CC1.

What is the InChIKey of N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide?

The InChIKey is HOXFKCDMTSBFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O2/c1-38-17-19-39(20-18-38)31(33(41)36-28-14-12-27(34)13-15-28)21-23-7-9-25(10-8-23)32(40)37-30-22-26(11-16-29(30)35)24-5-3-2-4-6-24/h2-16,22,31H,17-21,35H2,1H3,(H,36,41)(H,37,40).

What are the key properties of N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide?

N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide has a molecular weight of 568.12 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-phenylphenyl)-4-[3-(4-chloroanilino)-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide is sourced from PubChem (CID 24753299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).