N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

C37H40N2O4 — CID 5175379

About N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 5175379) has the molecular formula C37H40N2O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 5175379
• Molecular Formula: C37H40N2O4
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.30
• IUPAC Name: N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: C=CCN(C)CC1OC(c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C37H40N2O4/c1-4-22-39(3)24-34-26(2)35(29-16-14-27(25-40)15-17-29)43-37(42-34)31-20-18-28(19-21-31)33-13-9-8-12-32(33)23-38-36(41)30-10-6-5-7-11-30/h4-21,26,34-35,37,40H,1,22-25H2,2-3H3,(H,38,41)
• InChIKey: IJAWYBWDBYIQDH-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 5175379) is N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

What is the SMILES notation for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The canonical SMILES for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is C=CCN(C)CC1OC(c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)OC(c2ccc(CO)cc2)C1C.

What is the InChIKey of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The InChIKey is IJAWYBWDBYIQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O4/c1-4-22-39(3)24-34-26(2)35(29-16-14-27(25-40)15-17-29)43-37(42-34)31-20-18-28(19-21-31)33-13-9-8-12-32(33)23-38-36(41)30-10-6-5-7-11-30/h4-21,26,34-35,37,40H,1,22-25H2,2-3H3,(H,38,41).

What are the key properties of N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 576.74 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 5175379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).