N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C24H37N3O4 — CID 109448667

About N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109448667) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
• PubChem CID: 109448667
• Molecular Formula: C24H37N3O4
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.28
• IUPAC Name: N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
• SMILES: CCN/C(=N\Cc1ccc2c(c1)OCCCO2)N1CCC(OCC2CCCCO2)CC1
• InChI: InChI=1S/C24H37N3O4/c1-2-25-24(26-17-19-7-8-22-23(16-19)30-15-5-14-29-22)27-11-9-20(10-12-27)31-18-21-6-3-4-13-28-21/h7-8,16,20-21H,2-6,9-15,17-18H2,1H3,(H,25,26)
• InChIKey: GCJKXCKIFVPGGW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 64.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?

The IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109448667) is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

What is the SMILES notation for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?

The canonical SMILES for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)N1CCC(OCC2CCCCO2)CC1.

What is the InChIKey of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?

The InChIKey is GCJKXCKIFVPGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-2-25-24(26-17-19-7-8-22-23(16-19)30-15-5-14-29-22)27-11-9-20(10-12-27)31-18-21-6-3-4-13-28-21/h7-8,16,20-21H,2-6,9-15,17-18H2,1H3,(H,25,26).

What are the key properties of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 431.58 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109448667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).