1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C19H26BrIN4OS — CID 111758892

IUPAC1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCSCCOc1cccc(Br)c1.I
InChIInChI=1S/C19H25BrN4OS.HI/c1-2-21-19(24-15-17-7-3-4-9-22-17)23-10-12-26-13-11-25-18-8-5-6-16(20)14-18;/h3-9,14H,2,10-13,15H2,1H3,(H2,21,23,24);1H
InChIKeyBWWOYXPFEXTANY-UHFFFAOYSA-N
MW565.32 g/mol
LogP4.33
Rot. Bonds10

About 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111758892) has the molecular formula C19H26BrIN4OS and a molecular weight of 565.32 g/mol. Its IUPAC name is 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111758892
Molecular FormulaC19H26BrIN4OS
Molecular Weight565.32 g/mol
Exact Mass564.01
IUPAC Name1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCSCCOc1cccc(Br)c1.I
InChIInChI=1S/C19H25BrN4OS.HI/c1-2-21-19(24-15-17-7-3-4-9-22-17)23-10-12-26-13-11-25-18-8-5-6-16(20)14-18;/h3-9,14H,2,10-13,15H2,1H3,(H2,21,23,24);1H
InChIKeyBWWOYXPFEXTANY-UHFFFAOYSA-N
XLogP4.33
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.32
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-[3-(3-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790373
2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192390
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494229
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969100
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971307
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968286
1-ethyl-3-(5-methoxypentyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968659
1-ethyl-3-[2-(2-phenylphenoxy)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968513
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475048
1-[2-(3-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430423
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111224465

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111758892) is 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCSCCOc1cccc(Br)c1.I.
What is the InChIKey of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is BWWOYXPFEXTANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4OS.HI/c1-2-21-19(24-15-17-7-3-4-9-22-17)23-10-12-26-13-11-25-18-8-5-6-16(20)14-18;/h3-9,14H,2,10-13,15H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 565.32 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111758892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).