1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C21H42IN5O2 — CID 111936024

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N1CCOCC1)NCC1CN2CCCC2CO1.I
InChIInChI=1S/C21H41N5O2.HI/c1-4-22-21(24-14-20-15-26-7-5-6-18(26)16-28-20)23-13-19(12-17(2)3)25-8-10-27-11-9-25;/h17-20H,4-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyLZZYFPXERBMQNA-UHFFFAOYSA-N
MW523.50 g/mol
LogP1.77
Rot. Bonds8

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111936024) has the molecular formula C21H42IN5O2 and a molecular weight of 523.50 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111936024
Molecular FormulaC21H42IN5O2
Molecular Weight523.50 g/mol
Exact Mass523.24
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N1CCOCC1)NCC1CN2CCCC2CO1.I
InChIInChI=1S/C21H41N5O2.HI/c1-4-22-21(24-14-20-15-26-7-5-6-18(26)16-28-20)23-13-19(12-17(2)3)25-8-10-27-11-9-25;/h17-20H,4-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyLZZYFPXERBMQNA-UHFFFAOYSA-N
XLogP1.77
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111936024) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCN/C(=N\CC(CC(C)C)N1CCOCC1)NCC1CN2CCCC2CO1.I.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is LZZYFPXERBMQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O2.HI/c1-4-22-21(24-14-20-15-26-7-5-6-18(26)16-28-20)23-13-19(12-17(2)3)25-8-10-27-11-9-25;/h17-20H,4-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 523.50 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111936024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).