N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C22H41IN4O3 — CID 109449968

About N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449968) has the molecular formula C22H41IN4O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109449968
• Molecular Formula: C22H41IN4O3
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.22
• IUPAC Name: N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1CN2CCCC2CO1)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C22H40N4O3.HI/c1-2-23-22(24-14-21-15-26-10-5-6-18(26)16-28-21)25-11-8-19(9-12-25)29-17-20-7-3-4-13-27-20;/h18-21H,2-17H2,1H3,(H,23,24);1H
• InChIKey: AYVQAYGJBMBEPK-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 58.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	2.48
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109449968) is N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CN2CCCC2CO1)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is AYVQAYGJBMBEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O3.HI/c1-2-23-22(24-14-21-15-26-10-5-6-18(26)16-28-21)25-11-8-19(9-12-25)29-17-20-7-3-4-13-27-20;/h18-21H,2-17H2,1H3,(H,23,24);1H.

What are the key properties of N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 536.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).