1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea

C26H35N3O5 — CID 3403791

About 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea

1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 3403791) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 3403791
• Molecular Formula: C26H35N3O5
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.26
• IUPAC Name: 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1cccc(C2OC(CN3CCOCC3)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C26H35N3O5/c1-3-27-26(31)28-22-6-4-5-21(15-22)25-33-23(16-29-11-13-32-14-12-29)18(2)24(34-25)20-9-7-19(17-30)8-10-20/h4-10,15,18,23-25,30H,3,11-14,16-17H2,1-2H3,(H2,27,28,31)
• InChIKey: GYGBZIWGOKJXIF-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea (CID 3403791) is 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1cccc(C2OC(CN3CCOCC3)C(C)C(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea?

The InChIKey is GYGBZIWGOKJXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-3-27-26(31)28-22-6-4-5-21(15-22)25-33-23(16-29-11-13-32-14-12-29)18(2)24(34-25)20-9-7-19(17-30)8-10-20/h4-10,15,18,23-25,30H,3,11-14,16-17H2,1-2H3,(H2,27,28,31).

What are the key properties of 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea?

1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 469.58 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 3403791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).