1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

C19H22BrF2N3O2 — CID 109410513

IUPAC1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(/NCc1cc(Br)ccc1OC(F)F)NCC(CO)c1ccccc1
InChIInChI=1S/C19H22BrF2N3O2/c1-23-19(25-11-15(12-26)13-5-3-2-4-6-13)24-10-14-9-16(20)7-8-17(14)27-18(21)22/h2-9,15,18,26H,10-12H2,1H3,(H2,23,24,25)
InChIKeyGFXLTCDLZQNXEL-UHFFFAOYSA-N
MW442.30 g/mol
LogP3.49
Rot. Bonds8

About 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (PubChem CID 109410513) has the molecular formula C19H22BrF2N3O2 and a molecular weight of 442.30 g/mol. Its IUPAC name is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
PubChem CID109410513
Molecular FormulaC19H22BrF2N3O2
Molecular Weight442.30 g/mol
Exact Mass441.09
IUPAC Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(/NCc1cc(Br)ccc1OC(F)F)NCC(CO)c1ccccc1
InChIInChI=1S/C19H22BrF2N3O2/c1-23-19(25-11-15(12-26)13-5-3-2-4-6-13)24-10-14-9-16(20)7-8-17(14)27-18(21)22/h2-9,15,18,26H,10-12H2,1H3,(H2,23,24,25)
InChIKeyGFXLTCDLZQNXEL-UHFFFAOYSA-N
XLogP3.49
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 53.49
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

1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410512
1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410888
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 110934949
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015241
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110944963
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111223461
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 110930479
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956506
1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409676
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773
1-[2-(3-bromophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410043
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410834

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (CID 109410513) is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is C/N=C(/NCc1cc(Br)ccc1OC(F)F)NCC(CO)c1ccccc1.
What is the InChIKey of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The InChIKey is GFXLTCDLZQNXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF2N3O2/c1-23-19(25-11-15(12-26)13-5-3-2-4-6-13)24-10-14-9-16(20)7-8-17(14)27-18(21)22/h2-9,15,18,26H,10-12H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine has a molecular weight of 442.30 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is sourced from PubChem (CID 109410513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).