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

C32H32ClN5O2 — CID 24753122

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

N-(2-amino-5-phenylphenyl)-4-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide (PubChem CID 24753122) has the molecular formula C32H32ClN5O2 and a molecular weight of 554.09 g/mol. Its IUPAC name is N-(2-amino-5-phenylphenyl)-4-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-5-phenylphenyl)-4-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
• PubChem CID: 24753122
• Molecular Formula: C32H32ClN5O2
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-(2-amino-5-phenylphenyl)-4-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
• SMILES: CN1CCN(C(C(=O)Nc2ccc(Cl)cc2)c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1
• InChI: InChI=1S/C32H32ClN5O2/c1-37-17-19-38(20-18-37)30(32(40)35-27-14-12-26(33)13-15-27)23-7-9-24(10-8-23)31(39)36-29-21-25(11-16-28(29)34)22-5-3-2-4-6-22/h2-16,21,30H,17-20,34H2,1H3,(H,35,40)(H,36,39)
• InChIKey: XQKBFRXYONXNSI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 90.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	5.77
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-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide?

The IUPAC name of N-(2-amino-5-phenylphenyl)-4-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide (CID 24753122) is N-(2-amino-5-phenylphenyl)-4-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide.

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

The canonical SMILES for N-(2-amino-5-phenylphenyl)-4-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide is CN1CCN(C(C(=O)Nc2ccc(Cl)cc2)c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1.

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

The InChIKey is XQKBFRXYONXNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O2/c1-37-17-19-38(20-18-37)30(32(40)35-27-14-12-26(33)13-15-27)23-7-9-24(10-8-23)31(39)36-29-21-25(11-16-28(29)34)22-5-3-2-4-6-22/h2-16,21,30H,17-20,34H2,1H3,(H,35,40)(H,36,39).

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

N-(2-amino-5-phenylphenyl)-4-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide has a molecular weight of 554.09 g/mol, XLogP of 5.77, 7 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-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide is sourced from PubChem (CID 24753122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).