4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide

C29H38N4O6 — CID 91521000

About 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide

4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide (PubChem CID 91521000) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide
• PubChem CID: 91521000
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide
• SMILES: CCOCc1cc(CN(C)CC(=O)c2cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c2)c(C#N)cc1C(N)=O
• InChI: InChI=1S/C29H38N4O6/c1-6-38-17-21-10-20(19(14-30)11-22(21)28(32)37)15-33(5)16-24(34)18-12-23(29(2,3)4)27(36)25(13-18)39-9-7-8-26(31)35/h10-13,36H,6-9,15-17H2,1-5H3,(H2,31,35)(H2,32,37)
• InChIKey: MWXQJKBUORLCKE-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 168.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide?

The IUPAC name of 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide (CID 91521000) is 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide.

What is the SMILES notation for 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide?

The canonical SMILES for 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide is CCOCc1cc(CN(C)CC(=O)c2cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c2)c(C#N)cc1C(N)=O.

What is the InChIKey of 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide?

The InChIKey is MWXQJKBUORLCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-6-38-17-21-10-20(19(14-30)11-22(21)28(32)37)15-33(5)16-24(34)18-12-23(29(2,3)4)27(36)25(13-18)39-9-7-8-26(31)35/h10-13,36H,6-9,15-17H2,1-5H3,(H2,31,35)(H2,32,37).

What are the key properties of 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide?

4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide has a molecular weight of 538.65 g/mol, XLogP of 3.16, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-hydroxyphenyl]-2-oxoethyl]-methylamino]methyl]-5-cyano-2-(ethoxymethyl)benzamide is sourced from PubChem (CID 91521000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).