1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C19H29F3N4O2 — CID 111682998

IUPAC1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H29F3N4O2/c1-4-23-18(25-15-9-10-26(12-15)13-19(20,21)22)24-11-14(2)28-17-8-6-5-7-16(17)27-3/h5-8,14-15H,4,9-13H2,1-3H3,(H2,23,24,25)
InChIKeyNISHNHUSPTZABC-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.65
Rot. Bonds8

About 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111682998) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111682998
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H29F3N4O2/c1-4-23-18(25-15-9-10-26(12-15)13-19(20,21)22)24-11-14(2)28-17-8-6-5-7-16(17)27-3/h5-8,14-15H,4,9-13H2,1-3H3,(H2,23,24,25)
InChIKeyNISHNHUSPTZABC-UHFFFAOYSA-N
XLogP2.65
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915665
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111502868
ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111503306
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111992525
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994194
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111326410
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111181878
1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111005110
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111564107
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914071
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915415
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111361585

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111682998) is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1OC)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is NISHNHUSPTZABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-4-23-18(25-15-9-10-26(12-15)13-19(20,21)22)24-11-14(2)28-17-8-6-5-7-16(17)27-3/h5-8,14-15H,4,9-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 402.46 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111682998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).