2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H31FN4O4 — CID 4221802

About 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 4221802) has the molecular formula C22H31FN4O4 and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 4221802
• Molecular Formula: C22H31FN4O4
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.23
• IUPAC Name: 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C22H31FN4O4/c1-25-11-6-8-18(25)16-26(13-15-31-3)21(28)17-27(12-7-14-30-2)22(29)24-20-10-5-4-9-19(20)23/h4-6,8-11H,7,12-17H2,1-3H3,(H,24,29)
• InChIKey: CNWWMJRLXSUMET-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 4221802) is 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is COCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1ccccc1F.

What is the InChIKey of 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is CNWWMJRLXSUMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O4/c1-25-11-6-8-18(25)16-26(13-15-31-3)21(28)17-27(12-7-14-30-2)22(29)24-20-10-5-4-9-19(20)23/h4-6,8-11H,7,12-17H2,1-3H3,(H,24,29).

What are the key properties of 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 434.51 g/mol, XLogP of 2.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 4221802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).