1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C17H24N4OS — CID 111892895

IUPAC1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NCc1sccc1C
InChIInChI=1S/C17H24N4OS/c1-11-6-7-23-15(11)10-21-17(18-4)20-9-14-13(3)16(22-5)12(2)8-19-14/h6-8H,9-10H2,1-5H3,(H2,18,20,21)
InChIKeyVLGHCQXCSNHXMY-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.94
Rot. Bonds5

About 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111892895) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111892895
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NCc1sccc1C
InChIInChI=1S/C17H24N4OS/c1-11-6-7-23-15(11)10-21-17(18-4)20-9-14-13(3)16(22-5)12(2)8-19-14/h6-8H,9-10H2,1-5H3,(H2,18,20,21)
InChIKeyVLGHCQXCSNHXMY-UHFFFAOYSA-N
XLogP2.94
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.94
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

1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939412
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182695
1-[(2-ethylphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111636280
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471729
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170283
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204308
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine
CID 111710125
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199887
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine
CID 111396217
1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111677931
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111248512
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111889566

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111892895) is 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1ncc(C)c(OC)c1C)NCc1sccc1C.
What is the InChIKey of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is VLGHCQXCSNHXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-11-6-7-23-15(11)10-21-17(18-4)20-9-14-13(3)16(22-5)12(2)8-19-14/h6-8H,9-10H2,1-5H3,(H2,18,20,21).
What are the key properties of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 332.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111892895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).