N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide

C31H36N4O6 — CID 4138409

About N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 4138409) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 4138409
• Molecular Formula: C31H36N4O6
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(C2OC(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H36N4O6/c1-21-29(19-33-15-17-34(18-16-33)27-11-13-28(14-12-27)35(38)39)40-31(25-7-9-26(10-8-25)32-22(2)37)41-30(21)24-5-3-23(20-36)4-6-24/h3-14,21,29-31,36H,15-20H2,1-2H3,(H,32,37)
• InChIKey: SNUSZCRKNGTVMC-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 117.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 4138409) is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2OC(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C(C)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is SNUSZCRKNGTVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-21-29(19-33-15-17-34(18-16-33)27-11-13-28(14-12-27)35(38)39)40-31(25-7-9-26(10-8-25)32-22(2)37)41-30(21)24-5-3-23(20-36)4-6-24/h3-14,21,29-31,36H,15-20H2,1-2H3,(H,32,37).

What are the key properties of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 560.65 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 4138409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).