2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide

C16H33IN4O — CID 111158928

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1CN2CCCC2CO1)NCC.I
InChIInChI=1S/C16H32N4O.HI/c1-4-6-9-19(3)16(17-5-2)18-11-15-12-20-10-7-8-14(20)13-21-15;/h14-15H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyPFOCSQWSOVTULD-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.16
Rot. Bonds6

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111158928) has the molecular formula C16H33IN4O and a molecular weight of 424.37 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-butyl-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111158928
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1CN2CCCC2CO1)NCC.I
InChIInChI=1S/C16H32N4O.HI/c1-4-6-9-19(3)16(17-5-2)18-11-15-12-20-10-7-8-14(20)13-21-15;/h14-15H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyPFOCSQWSOVTULD-UHFFFAOYSA-N
XLogP2.16
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484075
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159261
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine
CID 111295035
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine;hydroiodide
CID 111212872
N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211824
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111160155
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine
CID 111256881
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919973
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
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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)guanidine
CID 78919933
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371242

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-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide (CID 111158928) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide.
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-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/CC1CN2CCCC2CO1)NCC.I.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is PFOCSQWSOVTULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-4-6-9-19(3)16(17-5-2)18-11-15-12-20-10-7-8-14(20)13-21-15;/h14-15H,4-13H2,1-3H3,(H,17,18);1H.
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-butyl-3-ethyl-1-methylguanidine;hydroiodide?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-butyl-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111158928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).