(2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide

C₂₂H₂₇IN₂O₄ — CID 100528759

About (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide

(2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100528759) has the molecular formula C₂₂H₂₇IN₂O₄ and a molecular weight of 510.37 g/mol. Its IUPAC name is (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
• PubChem CID: 100528759
• Molecular Formula: C₂₂H₂₇IN₂O₄
• Molecular Weight: 510.37 g/mol
• Exact Mass: 510.10
• IUPAC Name: (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1
• InChI: InChI=1S/C22H27IN2O4/c1-4-13-24-22(27)16(2)25(14-17-5-9-19(28-3)10-6-17)21(26)15-29-20-11-7-18(23)8-12-20/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)/t16-/m1/s1
• InChIKey: MGMKTMPSJVTEFC-MRXNPFEDSA-N
• XLogP: 3.62
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.37
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?

The IUPAC name of (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 100528759) is (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.

What is the SMILES notation for (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?

The canonical SMILES for (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1.

What is the InChIKey of (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?

The InChIKey is MGMKTMPSJVTEFC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27IN2O4/c1-4-13-24-22(27)16(2)25(14-17-5-9-19(28-3)10-6-17)21(26)15-29-20-11-7-18(23)8-12-20/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)/t16-/m1/s1.

What are the key properties of (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?

(2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 510.37 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100528759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 100528759 — identifiers, structure, computed properties (public domain)

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