2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

C19H31F2N3O2 — CID 111715214

IUPAC2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCC(CCO)CC(C)C
InChIInChI=1S/C19H31F2N3O2/c1-4-22-19(23-12-15(9-10-25)11-14(2)3)24-13-16-7-5-6-8-17(16)26-18(20)21/h5-8,14-15,18,25H,4,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyTUTSKWAIZKSIFT-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.39
Rot. Bonds11

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 111715214) has the molecular formula C19H31F2N3O2 and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID111715214
Molecular FormulaC19H31F2N3O2
Molecular Weight371.47 g/mol
Exact Mass371.24
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCC(CCO)CC(C)C
InChIInChI=1S/C19H31F2N3O2/c1-4-22-19(23-12-15(9-10-25)11-14(2)3)24-13-16-7-5-6-8-17(16)26-18(20)21/h5-8,14-15,18,25H,4,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyTUTSKWAIZKSIFT-UHFFFAOYSA-N
XLogP3.39
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
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-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715484
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111714671
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111715514
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110950016
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111865384
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712623
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715637
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491165
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258055
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111864846

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 111715214) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is CCN/C(=N\Cc1ccccc1OC(F)F)NCC(CCO)CC(C)C.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is TUTSKWAIZKSIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N3O2/c1-4-22-19(23-12-15(9-10-25)11-14(2)3)24-13-16-7-5-6-8-17(16)26-18(20)21/h5-8,14-15,18,25H,4,9-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 371.47 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 111715214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).