1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide

C19H29IN4O3 — CID 111846358

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC1CN2CCCC2CO1.I
InChIInChI=1S/C19H28N4O3.HI/c1-2-20-19(21-9-14-5-6-17-18(8-14)26-13-25-17)22-10-16-11-23-7-3-4-15(23)12-24-16;/h5-6,8,15-16H,2-4,7,9-13H2,1H3,(H2,20,21,22);1H
InChIKeyHXJWTPPDTZJIRJ-UHFFFAOYSA-N
MW488.37 g/mol
LogP1.95
Rot. Bonds5

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111846358) has the molecular formula C19H29IN4O3 and a molecular weight of 488.37 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide
PubChem CID111846358
Molecular FormulaC19H29IN4O3
Molecular Weight488.37 g/mol
Exact Mass488.13
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC1CN2CCCC2CO1.I
InChIInChI=1S/C19H28N4O3.HI/c1-2-20-19(21-9-14-5-6-17-18(8-14)26-13-25-17)22-10-16-11-23-7-3-4-15(23)12-24-16;/h5-6,8,15-16H,2-4,7,9-13H2,1H3,(H2,20,21,22);1H
InChIKeyHXJWTPPDTZJIRJ-UHFFFAOYSA-N
XLogP1.95
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 51.95
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'}

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411751
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136430
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111636785
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957873
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556969
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine
CID 111948695
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952988
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583993
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988591
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604642
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109470305
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111702211

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)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide (CID 111846358) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;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)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)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)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is HXJWTPPDTZJIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.HI/c1-2-20-19(21-9-14-5-6-17-18(8-14)26-13-25-17)22-10-16-11-23-7-3-4-15(23)12-24-16;/h5-6,8,15-16H,2-4,7,9-13H2,1H3,(H2,20,21,22);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)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 488.37 g/mol, XLogP of 1.95, 5 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)-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111846358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).