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

C29H32N2O4 — CID 6707258

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

N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6707258) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 6707258
• Molecular Formula: C29H32N2O4
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.24
• IUPAC Name: N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: C=CCN(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)c3ccccc3)cc2)O1
• InChI: InChI=1S/C29H32N2O4/c1-3-17-31(2)19-26-18-27(22-11-9-21(20-32)10-12-22)35-29(34-26)24-13-15-25(16-14-24)30-28(33)23-7-5-4-6-8-23/h3-16,26-27,29,32H,1,17-20H2,2H3,(H,30,33)/t26-,27+,29+/m1/s1
• InChIKey: DOHOBAVPSZTPEI-XQFUHLNNSA-N
• XLogP: 5.09
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.09
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-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide?

The IUPAC name of N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 6707258) is N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is C=CCN(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)c3ccccc3)cc2)O1.

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

The InChIKey is DOHOBAVPSZTPEI-XQFUHLNNSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-3-17-31(2)19-26-18-27(22-11-9-21(20-32)10-12-22)35-29(34-26)24-13-15-25(16-14-24)30-28(33)23-7-5-4-6-8-23/h3-16,26-27,29,32H,1,17-20H2,2H3,(H,30,33)/t26-,27+,29+/m1/s1.

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

N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 472.59 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6707258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).