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

C30H35N3O5 — CID 6698860

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

1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6698860) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6698860
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: 1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
• SMILES: O=C(NCc1ccccc1)Nc1cccc([C@H]2O[C@@H](CN3CCOCC3)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C30H35N3O5/c34-21-23-9-11-24(12-10-23)28-18-27(20-33-13-15-36-16-14-33)37-29(38-28)25-7-4-8-26(17-25)32-30(35)31-19-22-5-2-1-3-6-22/h1-12,17,27-29,34H,13-16,18-21H2,(H2,31,32,35)/t27-,28+,29+/m1/s1
• InChIKey: BSIJXRGSIQIUIU-ULNSLHSMSA-N
• XLogP: 4.38
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea (CID 6698860) is 1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea is O=C(NCc1ccccc1)Nc1cccc([C@H]2O[C@@H](CN3CCOCC3)C[C@@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is BSIJXRGSIQIUIU-ULNSLHSMSA-N. The full InChI is InChI=1S/C30H35N3O5/c34-21-23-9-11-24(12-10-23)28-18-27(20-33-13-15-36-16-14-33)37-29(38-28)25-7-4-8-26(17-25)32-30(35)31-19-22-5-2-1-3-6-22/h1-12,17,27-29,34H,13-16,18-21H2,(H2,31,32,35)/t27-,28+,29+/m1/s1.

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

1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 517.63 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6698860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).