4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide

C27H28N4O6 — CID 146469741

About 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide

4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide (PubChem CID 146469741) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide
• PubChem CID: 146469741
• Molecular Formula: C27H28N4O6
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.20
• IUPAC Name: 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide
• SMILES: COc1ccc(/C=C/C(=O)NC(Cc2ccc(N)cc2)C(=O)Nc2ccc(C(=O)NO)cc2)cc1OC
• InChI: InChI=1S/C27H28N4O6/c1-36-23-13-5-18(16-24(23)37-2)6-14-25(32)30-22(15-17-3-9-20(28)10-4-17)27(34)29-21-11-7-19(8-12-21)26(33)31-35/h3-14,16,22,35H,15,28H2,1-2H3,(H,29,34)(H,30,32)(H,31,33)/b14-6+
• InChIKey: XBUAXNGPMZNBRE-MKMNVTDBSA-N
• XLogP: 2.78
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide?

The IUPAC name of 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide (CID 146469741) is 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide.

What is the SMILES notation for 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide?

The canonical SMILES for 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide is COc1ccc(/C=C/C(=O)NC(Cc2ccc(N)cc2)C(=O)Nc2ccc(C(=O)NO)cc2)cc1OC.

What is the InChIKey of 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide?

The InChIKey is XBUAXNGPMZNBRE-MKMNVTDBSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-36-23-13-5-18(16-24(23)37-2)6-14-25(32)30-22(15-17-3-9-20(28)10-4-17)27(34)29-21-11-7-19(8-12-21)26(33)31-35/h3-14,16,22,35H,15,28H2,1-2H3,(H,29,34)(H,30,32)(H,31,33)/b14-6+.

What are the key properties of 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide?

4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide has a molecular weight of 504.54 g/mol, XLogP of 2.78, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 146469741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).