1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C17H24F3N3O2 — CID 111870334

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC1CC1
InChIInChI=1S/C17H24F3N3O2/c1-3-21-16(22-9-12-4-5-12)23-10-13-6-7-14(15(8-13)24-2)25-11-17(18,19)20/h6-8,12H,3-5,9-11H2,1-2H3,(H2,21,22,23)
InChIKeyCSQZYPRGUAWUDX-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.10
Rot. Bonds8

About 1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111870334) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111870334
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC1CC1
InChIInChI=1S/C17H24F3N3O2/c1-3-21-16(22-9-12-4-5-12)23-10-13-6-7-14(15(8-13)24-2)25-11-17(18,19)20/h6-8,12H,3-5,9-11H2,1-2H3,(H2,21,22,23)
InChIKeyCSQZYPRGUAWUDX-UHFFFAOYSA-N
XLogP3.10
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.10
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-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111390593
1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111151812
N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111382646
1-(2-ethoxyethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111896886
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316232
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111248921
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400468
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111234234
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111655203
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111713258
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111214629
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111214343

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111870334) is 1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is CSQZYPRGUAWUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-3-21-16(22-9-12-4-5-12)23-10-13-6-7-14(15(8-13)24-2)25-11-17(18,19)20/h6-8,12H,3-5,9-11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 359.39 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111870334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).