1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C17H30IN3OS — CID 111610365

IUPAC1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cccc(OC)c1)NCC(C)(C)SC.I
InChIInChI=1S/C17H29N3OS.HI/c1-17(2,22-5)13-20-16(18-3)19-11-7-9-14-8-6-10-15(12-14)21-4;/h6,8,10,12H,7,9,11,13H2,1-5H3,(H2,18,19,20);1H
InChIKeyPEMQYUYNXFLAMC-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.55
Rot. Bonds8

About 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111610365) has the molecular formula C17H30IN3OS and a molecular weight of 451.42 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111610365
Molecular FormulaC17H30IN3OS
Molecular Weight451.42 g/mol
Exact Mass451.12
IUPAC Name1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cccc(OC)c1)NCC(C)(C)SC.I
InChIInChI=1S/C17H29N3OS.HI/c1-17(2,22-5)13-20-16(18-3)19-11-7-9-14-8-6-10-15(12-14)21-4;/h6,8,10,12H,7,9,11,13H2,1-5H3,(H2,18,19,20);1H
InChIKeyPEMQYUYNXFLAMC-UHFFFAOYSA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627456
1-[3-(3-methoxyphenyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976023
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-(3-ethoxypropyl)-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111224346
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982420
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002379
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349501
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
CID 111248401
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193839
2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986918
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
CID 111593764
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898231

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111610365) is 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCCCc1cccc(OC)c1)NCC(C)(C)SC.I.
What is the InChIKey of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is PEMQYUYNXFLAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS.HI/c1-17(2,22-5)13-20-16(18-3)19-11-7-9-14-8-6-10-15(12-14)21-4;/h6,8,10,12H,7,9,11,13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 451.42 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111610365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).