2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine

C19H23F2N3O2 — CID 111096797

IUPAC2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCOc1ccc(CC/N=C(\N)Nc2ccc(C)c(C)c2)cc1OC(F)F
InChIInChI=1S/C19H23F2N3O2/c1-12-4-6-15(10-13(12)2)24-19(22)23-9-8-14-5-7-16(25-3)17(11-14)26-18(20)21/h4-7,10-11,18H,8-9H2,1-3H3,(H3,22,23,24)
InChIKeyJPYRTDIQUOOVAU-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.88
Rot. Bonds7

About 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine

2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine (PubChem CID 111096797) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine
PubChem CID111096797
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCOc1ccc(CC/N=C(\N)Nc2ccc(C)c(C)c2)cc1OC(F)F
InChIInChI=1S/C19H23F2N3O2/c1-12-4-6-15(10-13(12)2)24-19(22)23-9-8-14-5-7-16(25-3)17(11-14)26-18(20)21/h4-7,10-11,18H,8-9H2,1-3H3,(H3,22,23,24)
InChIKeyJPYRTDIQUOOVAU-UHFFFAOYSA-N
XLogP3.88
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 110062382
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
CID 110928047
2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine
CID 111459304
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
1-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 32523814
N-[4-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086215
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,3-diethylguanidine
CID 110928049
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802498
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111051760

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine (CID 111096797) is 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine is COc1ccc(CC/N=C(\N)Nc2ccc(C)c(C)c2)cc1OC(F)F.
What is the InChIKey of 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is JPYRTDIQUOOVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-12-4-6-15(10-13(12)2)24-19(22)23-9-8-14-5-7-16(25-3)17(11-14)26-18(20)21/h4-7,10-11,18H,8-9H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine?
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 363.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 111096797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).