1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C16H22IN3OS — CID 111260212

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1OC)NCc1cccs1.I
InChIInChI=1S/C16H21N3OS.HI/c1-17-16(19-12-14-7-5-11-21-14)18-10-9-13-6-3-4-8-15(13)20-2;/h3-8,11H,9-10,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyXJCHPDQNUZRFER-UHFFFAOYSA-N
MW431.34 g/mol
LogP3.28
Rot. Bonds6

About 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111260212) has the molecular formula C16H22IN3OS and a molecular weight of 431.34 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111260212
Molecular FormulaC16H22IN3OS
Molecular Weight431.34 g/mol
Exact Mass431.05
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1OC)NCc1cccs1.I
InChIInChI=1S/C16H21N3OS.HI/c1-17-16(19-12-14-7-5-11-21-14)18-10-9-13-6-3-4-8-15(13)20-2;/h3-8,11H,9-10,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyXJCHPDQNUZRFER-UHFFFAOYSA-N
XLogP3.28
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.28
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-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111217223
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339154
1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350581
2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111349985
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260214
2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111349986
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111340829
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
1-[2-(2-methoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111340690
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111260212) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccccc1OC)NCc1cccs1.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is XJCHPDQNUZRFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.HI/c1-17-16(19-12-14-7-5-11-21-14)18-10-9-13-6-3-4-8-15(13)20-2;/h3-8,11H,9-10,12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 431.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111260212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).