1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

C20H27F2N3O2S — CID 111673536

IUPAC1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NCC(C)Cc1cccs1
InChIInChI=1S/C20H27F2N3O2S/c1-14(11-16-5-4-10-28-16)13-25-20(23-2)24-9-8-15-6-7-17(26-3)18(12-15)27-19(21)22/h4-7,10,12,14,19H,8-9,11,13H2,1-3H3,(H2,23,24,25)
InChIKeyJGCNDZPMELIWMA-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.94
Rot. Bonds10

About 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (PubChem CID 111673536) has the molecular formula C20H27F2N3O2S and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
PubChem CID111673536
Molecular FormulaC20H27F2N3O2S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NCC(C)Cc1cccs1
InChIInChI=1S/C20H27F2N3O2S/c1-14(11-16-5-4-10-28-16)13-25-20(23-2)24-9-8-15-6-7-17(26-3)18(12-15)27-19(21)22/h4-7,10,12,14,19H,8-9,11,13H2,1-3H3,(H2,23,24,25)
InChIKeyJGCNDZPMELIWMA-UHFFFAOYSA-N
XLogP3.94
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.94
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-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349839
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245472
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111673383
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673091
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892866
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673594
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002153
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125593

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (CID 111673536) is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is C/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NCC(C)Cc1cccs1.
What is the InChIKey of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The InChIKey is JGCNDZPMELIWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O2S/c1-14(11-16-5-4-10-28-16)13-25-20(23-2)24-9-8-15-6-7-17(26-3)18(12-15)27-19(21)22/h4-7,10,12,14,19H,8-9,11,13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine has a molecular weight of 411.52 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111673536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).