ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate

C31H43N3O6 — CID 3429662

About ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (PubChem CID 3429662) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 3429662
• Molecular Formula: C31H43N3O6
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.32
• IUPAC Name: ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1ccc(C2OC(CN3CCCCCCC3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H43N3O6/c1-2-38-29(36)20-33-31(37)32-19-23-8-14-26(15-9-23)30-39-27(21-34-16-6-4-3-5-7-17-34)18-28(40-30)25-12-10-24(22-35)11-13-25/h8-15,27-28,30,35H,2-7,16-22H2,1H3,(H2,32,33,37)
• InChIKey: JMBZIEGVOLTTCP-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (CID 3429662) is ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc(C2OC(CN3CCCCCCC3)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is JMBZIEGVOLTTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-2-38-29(36)20-33-31(37)32-19-23-8-14-26(15-9-23)30-39-27(21-34-16-6-4-3-5-7-17-34)18-28(40-30)25-12-10-24(22-35)11-13-25/h8-15,27-28,30,35H,2-7,16-22H2,1H3,(H2,32,33,37).

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

ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 553.70 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 3429662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).