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

C18H27F2N3O3 — CID 109386585

IUPAC3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)N(C)CC1CCOC1
InChIInChI=1S/C18H27F2N3O3/c1-21-18(23(2)11-14-7-9-25-12-14)22-8-6-13-4-5-15(24-3)16(10-13)26-17(19)20/h4-5,10,14,17H,6-9,11-12H2,1-3H3,(H,21,22)
InChIKeyFWSOKGOHJVXGQI-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.38
Rot. Bonds8

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

3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386585) has the molecular formula C18H27F2N3O3 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386585
Molecular FormulaC18H27F2N3O3
Molecular Weight371.43 g/mol
Exact Mass371.20
IUPAC Name3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)N(C)CC1CCOC1
InChIInChI=1S/C18H27F2N3O3/c1-21-18(23(2)11-14-7-9-25-12-14)22-8-6-13-4-5-15(24-3)16(10-13)26-17(19)20/h4-5,10,14,17H,6-9,11-12H2,1-3H3,(H,21,22)
InChIKeyFWSOKGOHJVXGQI-UHFFFAOYSA-N
XLogP2.38
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
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

3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381704
3-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382264
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386378
3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109407511
3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384637
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384636
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499010
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382118
2-(3,4-dimethoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43191422
3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384532

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386585) is 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)N(C)CC1CCOC1.
What is the InChIKey of 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is FWSOKGOHJVXGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O3/c1-21-18(23(2)11-14-7-9-25-12-14)22-8-6-13-4-5-15(24-3)16(10-13)26-17(19)20/h4-5,10,14,17H,6-9,11-12H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 371.43 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).