N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide

C29H37Cl3N2O4 — CID 4684242

About N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide

N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide (PubChem CID 4684242) has the molecular formula C29H37Cl3N2O4 and a molecular weight of 583.98 g/mol. Its IUPAC name is N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide
• PubChem CID: 4684242
• Molecular Formula: C29H37Cl3N2O4
• Molecular Weight: 583.98 g/mol
• Exact Mass: 582.18
• IUPAC Name: N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide
• SMILES: CC1C(CN2CCCCCCC2)OC(c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C29H37Cl3N2O4/c1-20-25(18-34-15-5-3-2-4-6-16-34)37-27(38-26(20)23-11-9-22(19-35)10-12-23)24-13-7-21(8-14-24)17-33-28(36)29(30,31)32/h7-14,20,25-27,35H,2-6,15-19H2,1H3,(H,33,36)
• InChIKey: WNXZZUBNCANVSG-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.98
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide (CID 4684242) is N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide.

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

The canonical SMILES for N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide is CC1C(CN2CCCCCCC2)OC(c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is WNXZZUBNCANVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl3N2O4/c1-20-25(18-34-15-5-3-2-4-6-16-34)37-27(38-26(20)23-11-9-22(19-35)10-12-23)24-13-7-21(8-14-24)17-33-28(36)29(30,31)32/h7-14,20,25-27,35H,2-6,15-19H2,1H3,(H,33,36).

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

N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide has a molecular weight of 583.98 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 4684242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).