1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

C18H22BrFIN3O — CID 109410888

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Br)ccc1F)NCC(CO)c1ccccc1.I
InChIInChI=1S/C18H21BrFN3O.HI/c1-21-18(22-10-14-9-16(19)7-8-17(14)20)23-11-15(12-24)13-5-3-2-4-6-13;/h2-9,15,24H,10-12H2,1H3,(H2,21,22,23);1H
InChIKeyKTUDYRPZFUNBQN-UHFFFAOYSA-N
MW522.20 g/mol
LogP3.65
Rot. Bonds6

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 109410888) has the molecular formula C18H22BrFIN3O and a molecular weight of 522.20 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
PubChem CID109410888
Molecular FormulaC18H22BrFIN3O
Molecular Weight522.20 g/mol
Exact Mass521.00
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Br)ccc1F)NCC(CO)c1ccccc1.I
InChIInChI=1S/C18H21BrFN3O.HI/c1-21-18(22-10-14-9-16(19)7-8-17(14)20)23-11-15(12-24)13-5-3-2-4-6-13;/h2-9,15,24H,10-12H2,1H3,(H2,21,22,23);1H
InChIKeyKTUDYRPZFUNBQN-UHFFFAOYSA-N
XLogP3.65
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.20
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410512
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410513
1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409114
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410834
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785338
1-[(3-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409179
1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409676
N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 109409265
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109409652
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409747
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-[2-(3-bromophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410043

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (CID 109410888) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1cc(Br)ccc1F)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is KTUDYRPZFUNBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O.HI/c1-21-18(22-10-14-9-16(19)7-8-17(14)20)23-11-15(12-24)13-5-3-2-4-6-13;/h2-9,15,24H,10-12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 522.20 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109410888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).