1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C17H31IN4OS — CID 111676655

IUPAC1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCOC)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C17H30N4OS.HI/c1-15(23-16-8-6-5-7-9-16)14-20-17(18-2)19-10-11-21(3)12-13-22-4;/h5-9,15H,10-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyWGAFXVVCYDMVFM-UHFFFAOYSA-N
MW466.43 g/mol
LogP2.53
Rot. Bonds10

About 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111676655) has the molecular formula C17H31IN4OS and a molecular weight of 466.43 g/mol. Its IUPAC name is 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111676655
Molecular FormulaC17H31IN4OS
Molecular Weight466.43 g/mol
Exact Mass466.13
IUPAC Name1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCOC)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C17H30N4OS.HI/c1-15(23-16-8-6-5-7-9-16)14-20-17(18-2)19-10-11-21(3)12-13-22-4;/h5-9,15H,10-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyWGAFXVVCYDMVFM-UHFFFAOYSA-N
XLogP2.53
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 52.53
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

2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111496127
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686245
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111555098
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198510
1-(2-ethylbutyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111891254
1-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414
1-(2-methoxy-2-phenylethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650318
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 111650385
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339902

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111676655) is 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is C/N=C(\NCCN(C)CCOC)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is WGAFXVVCYDMVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS.HI/c1-15(23-16-8-6-5-7-9-16)14-20-17(18-2)19-10-11-21(3)12-13-22-4;/h5-9,15H,10-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 466.43 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111676655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).