5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C22H31IN2O8 — CID 4548923

About 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 4548923) has the molecular formula C22H31IN2O8 and a molecular weight of 578.40 g/mol. Its IUPAC name is 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 4548923
• Molecular Formula: C22H31IN2O8
• Molecular Weight: 578.40 g/mol
• Exact Mass: 578.11
• IUPAC Name: 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COCCN(C(C)=O)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
• InChI: InChI=1S/C22H31IN2O8/c1-13(28)25(5-7-31-2)17-10-15(22(30)24-4-6-26)11-18(20(17)29)33-21-16(23)8-14(12-27)9-19(21)32-3/h8-9,11,17-18,20,26-27,29H,4-7,10,12H2,1-3H3,(H,24,30)
• InChIKey: KGCZFKKXJQOARH-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.40
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 4548923) is 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COCCN(C(C)=O)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O.

What is the InChIKey of 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is KGCZFKKXJQOARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31IN2O8/c1-13(28)25(5-7-31-2)17-10-15(22(30)24-4-6-26)11-18(20(17)29)33-21-16(23)8-14(12-27)9-19(21)32-3/h8-9,11,17-18,20,26-27,29H,4-7,10,12H2,1-3H3,(H,24,30).

What are the key properties of 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 578.40 g/mol, XLogP of 0.20, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[acetyl(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 4548923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).