1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine

C16H26BrN3O2S — CID 111759039

IUPAC1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCSCCOc1cccc(Br)c1
InChIInChI=1S/C16H26BrN3O2S/c1-18-16(19-7-4-9-21-2)20-8-11-23-12-10-22-15-6-3-5-14(17)13-15/h3,5-6,13H,4,7-12H2,1-2H3,(H2,18,19,20)
InChIKeyADBGJNZSXMSWMA-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.76
Rot. Bonds11

About 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine

1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 111759039) has the molecular formula C16H26BrN3O2S and a molecular weight of 404.37 g/mol. Its IUPAC name is 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID111759039
Molecular FormulaC16H26BrN3O2S
Molecular Weight404.37 g/mol
Exact Mass403.09
IUPAC Name1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCSCCOc1cccc(Br)c1
InChIInChI=1S/C16H26BrN3O2S/c1-18-16(19-7-4-9-21-2)20-8-11-23-12-10-22-15-6-3-5-14(17)13-15/h3,5-6,13H,4,7-12H2,1-2H3,(H2,18,19,20)
InChIKeyADBGJNZSXMSWMA-UHFFFAOYSA-N
XLogP2.76
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.76
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'}

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Related Compounds

1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475048
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629035
1-(3-methoxypropyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 110975279
1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
1-[2-(3-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895518
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111117743
1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234418
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide
CID 119780648
(2R)-2-amino-N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]propanamide
CID 119321908
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644374
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969100

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine (CID 111759039) is 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine is C/N=C(\NCCCOC)NCCSCCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is ADBGJNZSXMSWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2S/c1-18-16(19-7-4-9-21-2)20-8-11-23-12-10-22-15-6-3-5-14(17)13-15/h3,5-6,13H,4,7-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine?
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 404.37 g/mol, XLogP of 2.76, 11 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-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111759039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).