1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine

C18H27F2N3O3 — CID 111139283

IUPAC1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C18H27F2N3O3/c1-3-21-18(23-12-14-5-4-10-25-14)22-9-8-13-6-7-15(24-2)16(11-13)26-17(19)20/h6-7,11,14,17H,3-5,8-10,12H2,1-2H3,(H2,21,22,23)
InChIKeyVWFPRWONGOWBFX-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.57
Rot. Bonds9

About 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111139283) has the molecular formula C18H27F2N3O3 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111139283
Molecular FormulaC18H27F2N3O3
Molecular Weight371.43 g/mol
Exact Mass371.20
IUPAC Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C18H27F2N3O3/c1-3-21-18(23-12-14-5-4-10-25-14)22-9-8-13-6-7-15(24-2)16(11-13)26-17(19)20/h6-7,11,14,17H,3-5,8-10,12H2,1-2H3,(H2,21,22,23)
InChIKeyVWFPRWONGOWBFX-UHFFFAOYSA-N
XLogP2.57
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.57
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

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407518
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111223071
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,3-diethylguanidine
CID 110928049
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111214550
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111563580
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170910
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972573
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408901
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349839
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137150
1-cyclohexyl-2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethylguanidine;hydroiodide
CID 110958618

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (CID 111139283) is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is VWFPRWONGOWBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O3/c1-3-21-18(23-12-14-5-4-10-25-14)22-9-8-13-6-7-15(24-2)16(11-13)26-17(19)20/h6-7,11,14,17H,3-5,8-10,12H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 371.43 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111139283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).