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

C20H30F3N3O3 — CID 111390593

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NCCCOCC1CC1
InChIInChI=1S/C20H30F3N3O3/c1-3-24-19(25-9-4-10-28-13-15-5-6-15)26-12-16-7-8-17(18(11-16)27-2)29-14-20(21,22)23/h7-8,11,15H,3-6,9-10,12-14H2,1-2H3,(H2,24,25,26)
InChIKeyFLPFLUXEFYPLEG-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.51
Rot. Bonds12

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

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111390593) has the molecular formula C20H30F3N3O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111390593
Molecular FormulaC20H30F3N3O3
Molecular Weight417.47 g/mol
Exact Mass417.22
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NCCCOCC1CC1
InChIInChI=1S/C20H30F3N3O3/c1-3-24-19(25-9-4-10-28-13-15-5-6-15)26-12-16-7-8-17(18(11-16)27-2)29-14-20(21,22)23/h7-8,11,15H,3-6,9-10,12-14H2,1-2H3,(H2,24,25,26)
InChIKeyFLPFLUXEFYPLEG-UHFFFAOYSA-N
XLogP3.51
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.51
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-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111392810
1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870334
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400468
1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111151812
1-(2-ethoxyethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111896886
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646500
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642592
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111234234
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249688
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111644220
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111214629
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111647810

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111390593) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-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)NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is FLPFLUXEFYPLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O3/c1-3-24-19(25-9-4-10-28-13-15-5-6-15)26-12-16-7-8-17(18(11-16)27-2)29-14-20(21,22)23/h7-8,11,15H,3-6,9-10,12-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 417.47 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111390593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).