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

C17H26F3N3O3 — CID 111222779

IUPAC1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(OCC(F)(F)F)c(OC)c1
InChIInChI=1S/C17H26F3N3O3/c1-4-25-9-5-8-22-16(21-2)23-11-13-6-7-14(15(10-13)24-3)26-12-17(18,19)20/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyFISAMTVYGBPIMQ-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.73
Rot. Bonds10

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

1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111222779) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111222779
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC Name1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccc(OCC(F)(F)F)c(OC)c1
InChIInChI=1S/C17H26F3N3O3/c1-4-25-9-5-8-22-16(21-2)23-11-13-6-7-14(15(10-13)24-3)26-12-17(18,19)20/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyFISAMTVYGBPIMQ-UHFFFAOYSA-N
XLogP2.73
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-ethoxyethyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111896732
1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111404495
1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111944307
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474065
1-(4-ethoxybutyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111944228
tert-butyl N-[2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885339
1-[(2,5-difluorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111903259
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-cyclopropyl-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110934043
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472791
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111213284

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine (CID 111222779) is 1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine is CCOCCCN/C(=N\C)NCc1ccc(OCC(F)(F)F)c(OC)c1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is FISAMTVYGBPIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O3/c1-4-25-9-5-8-22-16(21-2)23-11-13-6-7-14(15(10-13)24-3)26-12-17(18,19)20/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine?
1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 377.41 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111222779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).