1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea

C29H41N3O4 — CID 3479332

About 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea

1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (PubChem CID 3479332) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• PubChem CID: 3479332
• Molecular Formula: C29H41N3O4
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.31
• IUPAC Name: 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cccc(C2OC(CN3CCCCCCC3)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C29H41N3O4/c1-3-30-29(34)31-25-11-9-10-24(18-25)28-35-26(19-32-16-7-5-4-6-8-17-32)21(2)27(36-28)23-14-12-22(20-33)13-15-23/h9-15,18,21,26-28,33H,3-8,16-17,19-20H2,1-2H3,(H2,30,31,34)
• InChIKey: BNQKKFGUWSHTLS-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (CID 3479332) is 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

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

The canonical SMILES for 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(C2OC(CN3CCCCCCC3)C(C)C(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is BNQKKFGUWSHTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-3-30-29(34)31-25-11-9-10-24(18-25)28-35-26(19-32-16-7-5-4-6-8-17-32)21(2)27(36-28)23-14-12-22(20-33)13-15-23/h9-15,18,21,26-28,33H,3-8,16-17,19-20H2,1-2H3,(H2,30,31,34).

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

1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea has a molecular weight of 495.66 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 3479332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).