1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

C18H26F2N4O2 — CID 111866454

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1OC(F)F)NCC1CN2CCCC2CO1
InChIInChI=1S/C18H26F2N4O2/c1-21-18(22-9-13-5-2-3-7-16(13)26-17(19)20)23-10-15-11-24-8-4-6-14(24)12-25-15/h2-3,5,7,14-15,17H,4,6,8-12H2,1H3,(H2,21,22,23)
InChIKeyBZGKDGDBEYXXNZ-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.82
Rot. Bonds6

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111866454) has the molecular formula C18H26F2N4O2 and a molecular weight of 368.43 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-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111866454
Molecular FormulaC18H26F2N4O2
Molecular Weight368.43 g/mol
Exact Mass368.20
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1OC(F)F)NCC1CN2CCCC2CO1
InChIInChI=1S/C18H26F2N4O2/c1-21-18(22-9-13-5-2-3-7-16(13)26-17(19)20)23-10-15-11-24-8-4-6-14(24)12-25-15/h2-3,5,7,14-15,17H,4,6,8-12H2,1H3,(H2,21,22,23)
InChIKeyBZGKDGDBEYXXNZ-UHFFFAOYSA-N
XLogP1.82
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.82
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'}

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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-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881983
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368825
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955069
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111858019
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894016
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
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194480
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852897
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-(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-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557516

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-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (CID 111866454) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.
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-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1OC(F)F)NCC1CN2CCCC2CO1.
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-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is BZGKDGDBEYXXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O2/c1-21-18(22-9-13-5-2-3-7-16(13)26-17(19)20)23-10-15-11-24-8-4-6-14(24)12-25-15/h2-3,5,7,14-15,17H,4,6,8-12H2,1H3,(H2,21,22,23).
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-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 368.43 g/mol, XLogP of 1.82, 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-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111866454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).