2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C16H21BrF2IN5O — CID 111955864

IUPAC2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NCc1ccnn1C.I
InChIInChI=1S/C16H20BrF2N5O.HI/c1-3-20-16(22-10-13-6-7-23-24(13)2)21-9-11-8-12(17)4-5-14(11)25-15(18)19;/h4-8,15H,3,9-10H2,1-2H3,(H2,20,21,22);1H
InChIKeyPDIHACKCOXWUSJ-UHFFFAOYSA-N
MW544.18 g/mol
LogP3.66
Rot. Bonds7

About 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111955864) has the molecular formula C16H21BrF2IN5O and a molecular weight of 544.18 g/mol. Its IUPAC name is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111955864
Molecular FormulaC16H21BrF2IN5O
Molecular Weight544.18 g/mol
Exact Mass542.99
IUPAC Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NCc1ccnn1C.I
InChIInChI=1S/C16H20BrF2N5O.HI/c1-3-20-16(22-10-13-6-7-23-24(13)2)21-9-11-8-12(17)4-5-14(11)25-15(18)19;/h4-8,15H,3,9-10H2,1-2H3,(H2,20,21,22);1H
InChIKeyPDIHACKCOXWUSJ-UHFFFAOYSA-N
XLogP3.66
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.18
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956506
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111869834
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221990
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234536
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955803
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111866439
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707069
2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine
CID 111954635
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708375
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111173902

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111955864) is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)ccc1OC(F)F)NCc1ccnn1C.I.
What is the InChIKey of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PDIHACKCOXWUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2N5O.HI/c1-3-20-16(22-10-13-6-7-23-24(13)2)21-9-11-8-12(17)4-5-14(11)25-15(18)19;/h4-8,15H,3,9-10H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 544.18 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111955864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).