1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea

C38H43N3O5 — CID 3487357

About 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea

1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 3487357) has the molecular formula C38H43N3O5 and a molecular weight of 621.78 g/mol. Its IUPAC name is 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 3487357
• Molecular Formula: C38H43N3O5
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.32
• IUPAC Name: 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(C2OC(CN3CCCCCCC3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C38H43N3O5/c42-27-28-14-16-29(17-15-28)36-25-35(26-41-22-7-2-1-3-8-23-41)45-37(46-36)30-10-9-11-32(24-30)40-38(43)39-31-18-20-34(21-19-31)44-33-12-5-4-6-13-33/h4-6,9-21,24,35-37,42H,1-3,7-8,22-23,25-27H2,(H2,39,40,43)
• InChIKey: QYHGNXXEMZEYPT-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 3487357) is 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(C2OC(CN3CCCCCCC3)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?

The InChIKey is QYHGNXXEMZEYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O5/c42-27-28-14-16-29(17-15-28)36-25-35(26-41-22-7-2-1-3-8-23-41)45-37(46-36)30-10-9-11-32(24-30)40-38(43)39-31-18-20-34(21-19-31)44-33-12-5-4-6-13-33/h4-6,9-21,24,35-37,42H,1-3,7-8,22-23,25-27H2,(H2,39,40,43).

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

1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 621.78 g/mol, XLogP of 8.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 3487357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).