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

C22H36N4O2 — CID 111403631

IUPAC2-(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
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C22H36N4O2/c1-3-23-22(25-15-21-16-26-13-7-11-20(26)17-28-21)24-12-8-14-27-18(2)19-9-5-4-6-10-19/h4-6,9-10,18,20-21H,3,7-8,11-17H2,1-2H3,(H2,23,24,25)
InChIKeyDYVHGMKRQQXYPU-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.57
Rot. Bonds9

About 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

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 (PubChem CID 111403631) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 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-[3-(1-phenylethoxy)propyl]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-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111403631
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name2-(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
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C22H36N4O2/c1-3-23-22(25-15-21-16-26-13-7-11-20(26)17-28-21)24-12-8-14-27-18(2)19-9-5-4-6-10-19/h4-6,9-10,18,20-21H,3,7-8,11-17H2,1-2H3,(H2,23,24,25)
InChIKeyDYVHGMKRQQXYPU-UHFFFAOYSA-N
XLogP2.57
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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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-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402112
1-ethyl-2-[(1-methylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403317
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
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-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340442
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402837
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620902
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-amino-3-(3-ethoxypropyl)guanidine
CID 104887197
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111402771
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

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-[3-(1-phenylethoxy)propyl]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-[3-(1-phenylethoxy)propyl]guanidine (CID 111403631) is 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.
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-[3-(1-phenylethoxy)propyl]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-[3-(1-phenylethoxy)propyl]guanidine is CCN/C(=N\CC1CN2CCCC2CO1)NCCCOC(C)c1ccccc1.
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-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is DYVHGMKRQQXYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-3-23-22(25-15-21-16-26-13-7-11-20(26)17-28-21)24-12-8-14-27-18(2)19-9-5-4-6-10-19/h4-6,9-10,18,20-21H,3,7-8,11-17H2,1-2H3,(H2,23,24,25).
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-[3-(1-phenylethoxy)propyl]guanidine?
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 has a molecular weight of 388.56 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111403631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).