1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C16H23N5O — CID 111954415

IUPAC1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1COC)NCc1ccnn1C
InChIInChI=1S/C16H23N5O/c1-17-16(19-11-15-8-9-20-21(15)2)18-10-13-6-4-5-7-14(13)12-22-3/h4-9H,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyXYXWBYJVBYCYHK-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.43
Rot. Bonds6

About 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111954415) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111954415
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1COC)NCc1ccnn1C
InChIInChI=1S/C16H23N5O/c1-17-16(19-11-15-8-9-20-21(15)2)18-10-13-6-4-5-7-14(13)12-22-3/h4-9H,10-12H2,1-3H3,(H2,17,18,19)
InChIKeyXYXWBYJVBYCYHK-UHFFFAOYSA-N
XLogP1.43
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.43
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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111690573
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111866439
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955915
1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953471
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183
1-[(2-fluorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111265236
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111249985
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111956368
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172280
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine
CID 111419587

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111954415) is 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(/NCc1ccccc1COC)NCc1ccnn1C.
What is the InChIKey of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is XYXWBYJVBYCYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-17-16(19-11-15-8-9-20-21(15)2)18-10-13-6-4-5-7-14(13)12-22-3/h4-9H,10-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 301.39 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111954415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).