2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine

C18H21F2N3O2 — CID 111819740

IUPAC2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCOc1ccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c(OC(F)F)c1
InChIInChI=1S/C18H21F2N3O2/c1-11-6-12(2)8-14(7-11)23-18(21)22-10-13-4-5-15(24-3)9-16(13)25-17(19)20/h4-9,17H,10H2,1-3H3,(H3,21,22,23)
InChIKeyTYVKXVZSXKNWGW-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.84
Rot. Bonds6

About 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine

2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine (PubChem CID 111819740) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
PubChem CID111819740
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCOc1ccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c(OC(F)F)c1
InChIInChI=1S/C18H21F2N3O2/c1-11-6-12(2)8-14(7-11)23-18(21)22-10-13-4-5-15(24-3)9-16(13)25-17(19)20/h4-9,17H,10H2,1-3H3,(H3,21,22,23)
InChIKeyTYVKXVZSXKNWGW-UHFFFAOYSA-N
XLogP3.84
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.84
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-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111819739
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813357
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111758072
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111098917
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111095426
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine
CID 111044222
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111499984
1-[2-(difluoromethoxy)-4-methoxyphenyl]-N-methylmethanamine
CID 61270001
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044221
1-(3,5-dimethylphenyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111806552
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111816435
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111758055

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine?
The IUPAC name of 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine (CID 111819740) is 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine?
The canonical SMILES for 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine is COc1ccc(C/N=C(\N)Nc2cc(C)cc(C)c2)c(OC(F)F)c1.
What is the InChIKey of 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine?
The InChIKey is TYVKXVZSXKNWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-11-6-12(2)8-14(7-11)23-18(21)22-10-13-4-5-15(24-3)9-16(13)25-17(19)20/h4-9,17H,10H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine?
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine has a molecular weight of 349.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine is sourced from PubChem (CID 111819740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).