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

C19H30FIN4O2 — CID 111680959

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1cccc(F)c1)NCC1CN2CCCC2CO1.I
InChIInChI=1S/C19H29FN4O2.HI/c1-14(26-17-7-3-5-15(20)9-17)10-22-19(21-2)23-11-18-12-24-8-4-6-16(24)13-25-18;/h3,5,7,9,14,16,18H,4,6,8,10-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyYRFBJQFUFRCRLJ-UHFFFAOYSA-N
MW492.38 g/mol
LogP2.24
Rot. Bonds6

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111680959) has the molecular formula C19H30FIN4O2 and a molecular weight of 492.38 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-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111680959
Molecular FormulaC19H30FIN4O2
Molecular Weight492.38 g/mol
Exact Mass492.14
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1cccc(F)c1)NCC1CN2CCCC2CO1.I
InChIInChI=1S/C19H29FN4O2.HI/c1-14(26-17-7-3-5-15(20)9-17)10-22-19(21-2)23-11-18-12-24-8-4-6-16(24)13-25-18;/h3,5,7,9,14,16,18H,4,6,8,10-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyYRFBJQFUFRCRLJ-UHFFFAOYSA-N
XLogP2.24
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682034
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395509
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659085
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111682035
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111309089
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111890208
1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111682028
1-cyclopentyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111495739
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012040
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978054
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111679506
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904

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-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111680959) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;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-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(C)Oc1cccc(F)c1)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-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is YRFBJQFUFRCRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O2.HI/c1-14(26-17-7-3-5-15(20)9-17)10-22-19(21-2)23-11-18-12-24-8-4-6-16(24)13-25-18;/h3,5,7,9,14,16,18H,4,6,8,10-13H2,1-2H3,(H2,21,22,23);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-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 492.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111680959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).