2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C21H24N4OS — CID 111893857

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCc1sccc1C
InChIInChI=1S/C21H24N4OS/c1-16-10-12-27-20(16)14-25-21(22-2)24-13-17-6-8-19(9-7-17)26-15-18-5-3-4-11-23-18/h3-12H,13-15H2,1-2H3,(H2,22,24,25)
InChIKeyIPWRVUPHDBBQAG-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.90
Rot. Bonds7

About 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111893857) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111893857
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCc1sccc1C
InChIInChI=1S/C21H24N4OS/c1-16-10-12-27-20(16)14-25-21(22-2)24-13-17-6-8-19(9-7-17)26-15-18-5-3-4-11-23-18/h3-12H,13-15H2,1-2H3,(H2,22,24,25)
InChIKeyIPWRVUPHDBBQAG-UHFFFAOYSA-N
XLogP3.90
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.90
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'}

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Related Compounds

2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
2-methyl-1-propyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111227954
1-(3-methoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110973099
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111251174
2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111943565
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111395599
1-(3-butoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111240420
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111137531
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109409779
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111137530
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111592448

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111893857) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCc1sccc1C.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is IPWRVUPHDBBQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-16-10-12-27-20(16)14-25-21(22-2)24-13-17-6-8-19(9-7-17)26-15-18-5-3-4-11-23-18/h3-12H,13-15H2,1-2H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 380.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111893857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).