2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide

C27H30FN5O2 — CID 10310922

About 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide

2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide (PubChem CID 10310922) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide
• PubChem CID: 10310922
• Molecular Formula: C27H30FN5O2
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.24
• IUPAC Name: 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide
• SMILES: Cc1cc(NC(=O)C(Nc2cccc(CN)c2)c2ccccc2F)ccc1N1CCCC/C1=N\O
• InChI: InChI=1S/C27H30FN5O2/c1-18-15-21(12-13-24(18)33-14-5-4-11-25(33)32-35)31-27(34)26(22-9-2-3-10-23(22)28)30-20-8-6-7-19(16-20)17-29/h2-3,6-10,12-13,15-16,26,30,35H,4-5,11,14,17,29H2,1H3,(H,31,34)/b32-25+
• InChIKey: GYMVAIHXWGAWLS-WGPBWIAQSA-N
• XLogP: 5.16
• TPSA: 102.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide?

The IUPAC name of 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide (CID 10310922) is 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide.

What is the SMILES notation for 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide?

The canonical SMILES for 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide is Cc1cc(NC(=O)C(Nc2cccc(CN)c2)c2ccccc2F)ccc1N1CCCC/C1=N\O.

What is the InChIKey of 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide?

The InChIKey is GYMVAIHXWGAWLS-WGPBWIAQSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-18-15-21(12-13-24(18)33-14-5-4-11-25(33)32-35)31-27(34)26(22-9-2-3-10-23(22)28)30-20-8-6-7-19(16-20)17-29/h2-3,6-10,12-13,15-16,26,30,35H,4-5,11,14,17,29H2,1H3,(H,31,34)/b32-25+.

What are the key properties of 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide?

2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide has a molecular weight of 475.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide is sourced from PubChem (CID 10310922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).