1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C16H25BrFIN4O — CID 111077848

IUPAC1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(Br)ccc1F)NCCN1CCOCC1.I
InChIInChI=1S/C16H24BrFN4O.HI/c1-19-16(21-6-7-22-8-10-23-11-9-22)20-5-4-13-12-14(17)2-3-15(13)18;/h2-3,12H,4-11H2,1H3,(H2,19,20,21);1H
InChIKeyTYMUXJKHXSBOGW-UHFFFAOYSA-N
MW515.21 g/mol
LogP2.25
Rot. Bonds6

About 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111077848) has the molecular formula C16H25BrFIN4O and a molecular weight of 515.21 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111077848
Molecular FormulaC16H25BrFIN4O
Molecular Weight515.21 g/mol
Exact Mass514.02
IUPAC Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(Br)ccc1F)NCCN1CCOCC1.I
InChIInChI=1S/C16H24BrFN4O.HI/c1-19-16(21-6-7-22-8-10-23-11-9-22)20-5-4-13-12-14(17)2-3-15(13)18;/h2-3,12H,4-11H2,1H3,(H2,19,20,21);1H
InChIKeyTYMUXJKHXSBOGW-UHFFFAOYSA-N
XLogP2.25
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.21
LogP ≤ 52.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026670
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111749839
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152277
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111362299
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110983285
4-[3-(5-bromo-2-fluorophenyl)propyl]morpholine
CID 170869222
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111810512
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111035440
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111034986
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)guanidine
CID 111022923
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111965687
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111972569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111077848) is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1cc(Br)ccc1F)NCCN1CCOCC1.I.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is TYMUXJKHXSBOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN4O.HI/c1-19-16(21-6-7-22-8-10-23-11-9-22)20-5-4-13-12-14(17)2-3-15(13)18;/h2-3,12H,4-11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 515.21 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111077848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).