1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine

C18H27F2N3O2 — CID 109470554

IUPAC1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
SMILESCCC1(CN/C(=N\C)NCc2ccc(OC)c(OC(F)F)c2)CCC1
InChIInChI=1S/C18H27F2N3O2/c1-4-18(8-5-9-18)12-23-17(21-2)22-11-13-6-7-14(24-3)15(10-13)25-16(19)20/h6-7,10,16H,4-5,8-9,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyFVIXDTGDUDDNSV-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.54
Rot. Bonds8

About 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine (PubChem CID 109470554) has the molecular formula C18H27F2N3O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
PubChem CID109470554
Molecular FormulaC18H27F2N3O2
Molecular Weight355.43 g/mol
Exact Mass355.21
IUPAC Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
SMILESCCC1(CN/C(=N\C)NCc2ccc(OC)c(OC(F)F)c2)CCC1
InChIInChI=1S/C18H27F2N3O2/c1-4-18(8-5-9-18)12-23-17(21-2)22-11-13-6-7-14(24-3)15(10-13)25-16(19)20/h6-7,10,16H,4-5,8-9,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyFVIXDTGDUDDNSV-UHFFFAOYSA-N
XLogP3.54
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571572
1-[3-(difluoromethoxy)-4-methoxyphenyl]-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 103735580
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244063
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126381
N-ethyl-2-[4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 109470800
1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131974
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411030
1-butan-2-yl-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943255
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469406
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109469059
1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine
CID 109470214

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine (CID 109470554) is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine is CCC1(CN/C(=N\C)NCc2ccc(OC)c(OC(F)F)c2)CCC1.
What is the InChIKey of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The InChIKey is FVIXDTGDUDDNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2/c1-4-18(8-5-9-18)12-23-17(21-2)22-11-13-6-7-14(24-3)15(10-13)25-16(19)20/h6-7,10,16H,4-5,8-9,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine has a molecular weight of 355.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine is sourced from PubChem (CID 109470554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).