2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide

C34H33Cl3N2O4 — CID 3593305

About 2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 3593305) has the molecular formula C34H33Cl3N2O4 and a molecular weight of 640.01 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 3593305
• Molecular Formula: C34H33Cl3N2O4
• Molecular Weight: 640.01 g/mol
• Exact Mass: 638.15
• IUPAC Name: 2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: O=C(Nc1ccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C34H33Cl3N2O4/c35-34(36,37)33(41)38-29-17-15-28(16-18-29)32-42-30(19-31(43-32)27-13-11-26(23-40)12-14-27)22-39(20-24-7-3-1-4-8-24)21-25-9-5-2-6-10-25/h1-18,30-32,40H,19-23H2,(H,38,41)
• InChIKey: JHKJWYIVYDVVNQ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.01
LogP ≤ 5	7.74
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 2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 3593305) is 2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is O=C(Nc1ccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl.

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

The InChIKey is JHKJWYIVYDVVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl3N2O4/c35-34(36,37)33(41)38-29-17-15-28(16-18-29)32-42-30(19-31(43-32)27-13-11-26(23-40)12-14-27)22-39(20-24-7-3-1-4-8-24)21-25-9-5-2-6-10-25/h1-18,30-32,40H,19-23H2,(H,38,41).

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

2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 640.01 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 3593305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).