4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide

C32H35N5O3 — CID 143419282

About 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide

4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 143419282) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
• PubChem CID: 143419282
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(-c3cc(-c4ccccc4)cc(C(N)O)c3N)cc2)cc1N1CCN(C)CC1
• InChI: InChI=1S/C32H35N5O3/c1-36-14-16-37(17-15-36)28-20-25(12-13-29(28)40-2)35-32(39)23-10-8-22(9-11-23)26-18-24(21-6-4-3-5-7-21)19-27(30(26)33)31(34)38/h3-13,18-20,31,38H,14-17,33-34H2,1-2H3,(H,35,39)
• InChIKey: QKRPINPEXHSZGX-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 117.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?

The IUPAC name of 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 143419282) is 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide.

What is the SMILES notation for 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?

The canonical SMILES for 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide is COc1ccc(NC(=O)c2ccc(-c3cc(-c4ccccc4)cc(C(N)O)c3N)cc2)cc1N1CCN(C)CC1.

What is the InChIKey of 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?

The InChIKey is QKRPINPEXHSZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-36-14-16-37(17-15-36)28-20-25(12-13-29(28)40-2)35-32(39)23-10-8-22(9-11-23)26-18-24(21-6-4-3-5-7-21)19-27(30(26)33)31(34)38/h3-13,18-20,31,38H,14-17,33-34H2,1-2H3,(H,35,39).

What are the key properties of 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?

4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 537.66 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 143419282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).