1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C37H41N3O5 — CID 6698926

About 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6698926) has the molecular formula C37H41N3O5 and a molecular weight of 607.75 g/mol. Its IUPAC name is 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6698926
• Molecular Formula: C37H41N3O5
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.30
• IUPAC Name: 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: O=C(NCc1ccccc1)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCOCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H41N3O5/c41-26-28-10-12-30(13-11-28)35-22-33(25-40-18-20-43-21-19-40)44-36(45-35)31-16-14-29(15-17-31)34-9-5-4-8-32(34)24-39-37(42)38-23-27-6-2-1-3-7-27/h1-17,33,35-36,41H,18-26H2,(H2,38,39,42)/t33-,35+,36+/m1/s1
• InChIKey: GNEFQZZQOQWKKE-YGIRKPQBSA-N
• XLogP: 5.72
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6698926) is 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

What is the SMILES notation for 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is O=C(NCc1ccccc1)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCOCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is GNEFQZZQOQWKKE-YGIRKPQBSA-N. The full InChI is InChI=1S/C37H41N3O5/c41-26-28-10-12-30(13-11-28)35-22-33(25-40-18-20-43-21-19-40)44-36(45-35)31-16-14-29(15-17-31)34-9-5-4-8-32(34)24-39-37(42)38-23-27-6-2-1-3-7-27/h1-17,33,35-36,41H,18-26H2,(H2,38,39,42)/t33-,35+,36+/m1/s1.

What are the key properties of 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 607.75 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6698926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).