2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine

C16H23F2N3O2 — CID 111963271

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NC1CC1C
InChIInChI=1S/C16H23F2N3O2/c1-4-19-16(21-12-7-10(12)2)20-9-11-5-6-13(22-3)14(8-11)23-15(17)18/h5-6,8,10,12,15H,4,7,9H2,1-3H3,(H2,19,20,21)
InChIKeyZEQKOOGWMLNBMK-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.76
Rot. Bonds7

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 111963271) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
PubChem CID111963271
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NC1CC1C
InChIInChI=1S/C16H23F2N3O2/c1-4-19-16(21-12-7-10(12)2)20-9-11-5-6-13(22-3)14(8-11)23-15(17)18/h5-6,8,10,12,15H,4,7,9H2,1-3H3,(H2,19,20,21)
InChIKeyZEQKOOGWMLNBMK-UHFFFAOYSA-N
XLogP2.76
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.76
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

methyl 5-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111961773
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111864846
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109441037
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236003
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111961199
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474294
1-(1-cyclopentylpyrrolidin-3-yl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111919940
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,3-diethylguanidine
CID 110928049

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine (CID 111963271) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine is CCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NC1CC1C.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is ZEQKOOGWMLNBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-4-19-16(21-12-7-10(12)2)20-9-11-5-6-13(22-3)14(8-11)23-15(17)18/h5-6,8,10,12,15H,4,7,9H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 327.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine is sourced from PubChem (CID 111963271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).