2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C19H27F5N4O2 — CID 111915045

IUPAC2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H27F5N4O2/c1-3-25-18(27-14-7-8-28(11-14)12-19(22,23)24)26-10-13-5-6-15(30-17(20)21)16(9-13)29-4-2/h5-6,9,14,17H,3-4,7-8,10-12H2,1-2H3,(H2,25,26,27)
InChIKeyZMYFTOGXPKDTDO-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.38
Rot. Bonds9

About 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915045) has the molecular formula C19H27F5N4O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915045
Molecular FormulaC19H27F5N4O2
Molecular Weight438.44 g/mol
Exact Mass438.21
IUPAC Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H27F5N4O2/c1-3-25-18(27-14-7-8-28(11-14)12-19(22,23)24)26-10-13-5-6-15(30-17(20)21)16(9-13)29-4-2/h5-6,9,14,17H,3-4,7-8,10-12H2,1-2H3,(H2,25,26,27)
InChIKeyZMYFTOGXPKDTDO-UHFFFAOYSA-N
XLogP3.38
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.38
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-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017023
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916173
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915415
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914071
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914677
2-[(4-bromophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111875697
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111181878
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111993878
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914486
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111844338
1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
CID 110964435
N-ethyl-4-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide
CID 111914352

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915045) is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is ZMYFTOGXPKDTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F5N4O2/c1-3-25-18(27-14-7-8-28(11-14)12-19(22,23)24)26-10-13-5-6-15(30-17(20)21)16(9-13)29-4-2/h5-6,9,14,17H,3-4,7-8,10-12H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 438.44 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).