N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide

C37H44N6O4 — CID 58397038

About N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide

N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide (PubChem CID 58397038) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 g/mol. Its IUPAC name is N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

• Compound Name: N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
• PubChem CID: 58397038
• Molecular Formula: C37H44N6O4
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.34
• IUPAC Name: N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide
• SMILES: COc1ccc(C2CCCCC2)cc1NC(=O)c1ccc(C)c(Oc2ncccc2-c2ncnc(CCCCN3CCOCC3)n2)c1
• InChI: InChI=1S/C37H44N6O4/c1-26-13-14-29(36(44)41-31-23-28(15-16-32(31)45-2)27-9-4-3-5-10-27)24-33(26)47-37-30(11-8-17-38-37)35-40-25-39-34(42-35)12-6-7-18-43-19-21-46-22-20-43/h8,11,13-17,23-25,27H,3-7,9-10,12,18-22H2,1-2H3,(H,41,44)
• InChIKey: QJAHHKWRIYKOPV-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 111.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?

The IUPAC name of N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide (CID 58397038) is N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide.

What is the SMILES notation for N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?

The canonical SMILES for N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide is COc1ccc(C2CCCCC2)cc1NC(=O)c1ccc(C)c(Oc2ncccc2-c2ncnc(CCCCN3CCOCC3)n2)c1.

What is the InChIKey of N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?

The InChIKey is QJAHHKWRIYKOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O4/c1-26-13-14-29(36(44)41-31-23-28(15-16-32(31)45-2)27-9-4-3-5-10-27)24-33(26)47-37-30(11-8-17-38-37)35-40-25-39-34(42-35)12-6-7-18-43-19-21-46-22-20-43/h8,11,13-17,23-25,27H,3-7,9-10,12,18-22H2,1-2H3,(H,41,44).

What are the key properties of N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide?

N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide has a molecular weight of 636.80 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-[[3-[4-(4-morpholin-4-ylbutyl)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 58397038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).