1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C21H28F2N4O2S — CID 111011479

IUPAC1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H28F2N4O2S/c1-24-21(25-13-15-7-8-17(28-2)18(12-15)29-20(22)23)26-14-16(19-6-5-11-30-19)27-9-3-4-10-27/h5-8,11-12,16,20H,3-4,9-10,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyYMYMWJFXMHOXCA-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.86
Rot. Bonds9

About 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111011479) has the molecular formula C21H28F2N4O2S and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111011479
Molecular FormulaC21H28F2N4O2S
Molecular Weight438.54 g/mol
Exact Mass438.19
IUPAC Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H28F2N4O2S/c1-24-21(25-13-15-7-8-17(28-2)18(12-15)29-20(22)23)26-14-16(19-6-5-11-30-19)27-9-3-4-10-27/h5-8,11-12,16,20H,3-4,9-10,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyYMYMWJFXMHOXCA-UHFFFAOYSA-N
XLogP3.86
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111201709
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283797
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111012757
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411030
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111214179
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011857
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111325972
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111771608
4-(difluoromethoxy)-3-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006504

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111011479) is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCc1ccc(OC)c(OC(F)F)c1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is YMYMWJFXMHOXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2S/c1-24-21(25-13-15-7-8-17(28-2)18(12-15)29-20(22)23)26-14-16(19-6-5-11-30-19)27-9-3-4-10-27/h5-8,11-12,16,20H,3-4,9-10,13-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 438.54 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111011479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).