2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine

C20H32N4O3 — CID 111410683

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NCCOc1ccc(OC)cc1
InChIInChI=1S/C20H32N4O3/c1-3-21-20(22-10-12-26-18-8-6-17(25-2)7-9-18)23-13-19-14-24-11-4-5-16(24)15-27-19/h6-9,16,19H,3-5,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyDOUJHGNKXOBOAU-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.49
Rot. Bonds8

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine (PubChem CID 111410683) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
PubChem CID111410683
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NCCOc1ccc(OC)cc1
InChIInChI=1S/C20H32N4O3/c1-3-21-20(22-10-12-26-18-8-6-17(25-2)7-9-18)23-13-19-14-24-11-4-5-16(24)15-27-19/h6-9,16,19H,3-5,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyDOUJHGNKXOBOAU-UHFFFAOYSA-N
XLogP1.49
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340442
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111576454
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403631
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402112
N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243121
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649694
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473920
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111260535
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-amino-3-(2-methoxyethyl)guanidine
CID 104887205
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311449
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934509
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410321

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine (CID 111410683) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine is CCN/C(=N\CC1CN2CCCC2CO1)NCCOc1ccc(OC)cc1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
The InChIKey is DOUJHGNKXOBOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-3-21-20(22-10-12-26-18-8-6-17(25-2)7-9-18)23-13-19-14-24-11-4-5-16(24)15-27-19/h6-9,16,19H,3-5,10-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine has a molecular weight of 376.50 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine is sourced from PubChem (CID 111410683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).