1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine

C18H28F3N3O4 — CID 111404495

IUPAC1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCc1ccc(OCC(F)(F)F)c(OC)c1
InChIInChI=1S/C18H28F3N3O4/c1-22-17(23-7-4-8-27-10-9-25-2)24-12-14-5-6-15(16(11-14)26-3)28-13-18(19,20)21/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyIEOXQUKPQUROFG-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.35
Rot. Bonds12

About 1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine

1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111404495) has the molecular formula C18H28F3N3O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111404495
Molecular FormulaC18H28F3N3O4
Molecular Weight407.43 g/mol
Exact Mass407.20
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCc1ccc(OCC(F)(F)F)c(OC)c1
InChIInChI=1S/C18H28F3N3O4/c1-22-17(23-7-4-8-27-10-9-25-2)24-12-14-5-6-15(16(11-14)26-3)28-13-18(19,20)21/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyIEOXQUKPQUROFG-UHFFFAOYSA-N
XLogP2.35
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111222779
1-(2-ethoxyethyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111896732
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
tert-butyl N-[2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885339
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111200781
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111213284
N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383155
1-[(2,5-difluorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111903259
1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111176806
1-cyclopropyl-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110934043
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871035
1-[(2,5-difluorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903258

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine (CID 111404495) is 1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(\NCCCOCCOC)NCc1ccc(OCC(F)(F)F)c(OC)c1.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is IEOXQUKPQUROFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O4/c1-22-17(23-7-4-8-27-10-9-25-2)24-12-14-5-6-15(16(11-14)26-3)28-13-18(19,20)21/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 407.43 g/mol, XLogP of 2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111404495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).