3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C18H28FIN4O — CID 111286390

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1CN2CCCC2CO1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C18H27FN4O.HI/c1-20-18(22(2)11-14-5-3-6-15(19)9-14)21-10-17-12-23-8-4-7-16(23)13-24-17;/h3,5-6,9,16-17H,4,7-8,10-13H2,1-2H3,(H,20,21);1H
InChIKeySNADNNJJNWFLOO-UHFFFAOYSA-N
MW462.35 g/mol
LogP2.31
Rot. Bonds4

About 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111286390) has the molecular formula C18H28FIN4O and a molecular weight of 462.35 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111286390
Molecular FormulaC18H28FIN4O
Molecular Weight462.35 g/mol
Exact Mass462.13
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1CN2CCCC2CO1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C18H27FN4O.HI/c1-20-18(22(2)11-14-5-3-6-15(19)9-14)21-10-17-12-23-8-4-7-16(23)13-24-17;/h3,5-6,9,16-17H,4,7-8,10-13H2,1-2H3,(H,20,21);1H
InChIKeySNADNNJJNWFLOO-UHFFFAOYSA-N
XLogP2.31
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 52.31
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

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300208
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272884
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
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine
CID 111288711
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111285561
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111286363
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
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
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111286026
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111286348
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-benzyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959930
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111286390) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCC1CN2CCCC2CO1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is SNADNNJJNWFLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O.HI/c1-20-18(22(2)11-14-5-3-6-15(19)9-14)21-10-17-12-23-8-4-7-16(23)13-24-17;/h3,5-6,9,16-17H,4,7-8,10-13H2,1-2H3,(H,20,21);1H.
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 462.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111286390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).