2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C22H27IN4OS — CID 111703477

IUPAC2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(OCc2ccccc2)c1)NCC(C)c1ccsc1.I
InChIInChI=1S/C22H26N4OS.HI/c1-17(20-9-11-28-16-20)13-25-22(23-2)26-14-19-8-10-24-21(12-19)27-15-18-6-4-3-5-7-18;/h3-12,16-17H,13-15H2,1-2H3,(H2,23,25,26);1H
InChIKeyYWTJVBTUFBGYOZ-UHFFFAOYSA-N
MW522.46 g/mol
LogP4.81
Rot. Bonds8

About 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703477) has the molecular formula C22H27IN4OS and a molecular weight of 522.46 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703477
Molecular FormulaC22H27IN4OS
Molecular Weight522.46 g/mol
Exact Mass522.10
IUPAC Name2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(OCc2ccccc2)c1)NCC(C)c1ccsc1.I
InChIInChI=1S/C22H26N4OS.HI/c1-17(20-9-11-28-16-20)13-25-22(23-2)26-14-19-8-10-24-21(12-19)27-15-18-6-4-3-5-7-18;/h3-12,16-17H,13-15H2,1-2H3,(H2,23,25,26);1H
InChIKeyYWTJVBTUFBGYOZ-UHFFFAOYSA-N
XLogP4.81
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.81
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'}

Analyze 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703478
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940011
2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704564
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703623
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704195
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
1-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111898597
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111202786
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111129253

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703477) is 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccnc(OCc2ccccc2)c1)NCC(C)c1ccsc1.I.
What is the InChIKey of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is YWTJVBTUFBGYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS.HI/c1-17(20-9-11-28-16-20)13-25-22(23-2)26-14-19-8-10-24-21(12-19)27-15-18-6-4-3-5-7-18;/h3-12,16-17H,13-15H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 522.46 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).