1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C16H22IN3OS — CID 111875760

IUPAC1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCC(OC)c1ccccc1.I
InChIInChI=1S/C16H21N3OS.HI/c1-17-16(18-10-13-8-9-21-12-13)19-11-15(20-2)14-6-4-3-5-7-14;/h3-9,12,15H,10-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyPIFGAGKQVWZDMX-UHFFFAOYSA-N
MW431.34 g/mol
LogP3.42
Rot. Bonds6

About 1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111875760) has the molecular formula C16H22IN3OS and a molecular weight of 431.34 g/mol. Its IUPAC name is 1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111875760
Molecular FormulaC16H22IN3OS
Molecular Weight431.34 g/mol
Exact Mass431.05
IUPAC Name1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCC(OC)c1ccccc1.I
InChIInChI=1S/C16H21N3OS.HI/c1-17-16(18-10-13-8-9-21-12-13)19-11-15(20-2)14-6-4-3-5-7-14;/h3-9,12,15H,10-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyPIFGAGKQVWZDMX-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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

2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111367956
1-[(4-chlorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111131544
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111875798
1-(2-methoxy-2-phenylethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249729
1-(2-methoxy-2-phenylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216168
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342891
2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine
CID 111560698
1-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111875803
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673983
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870888
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394107
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947841

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111875760) is 1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccsc1)NCC(OC)c1ccccc1.I.
What is the InChIKey of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is PIFGAGKQVWZDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.HI/c1-17-16(18-10-13-8-9-21-12-13)19-11-15(20-2)14-6-4-3-5-7-14;/h3-9,12,15H,10-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 431.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111875760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).