1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C16H23N5O — CID 111955431

IUPAC1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(C)c1)NCc1ccnn1C
InChIInChI=1S/C16H23N5O/c1-12-9-13(5-6-15(12)22-4)10-18-16(17-2)19-11-14-7-8-20-21(14)3/h5-9H,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyYFIGRZBXWVZRQQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.60
Rot. Bonds5

About 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111955431) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111955431
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(C)c1)NCc1ccnn1C
InChIInChI=1S/C16H23N5O/c1-12-9-13(5-6-15(12)22-4)10-18-16(17-2)19-11-14-7-8-20-21(14)3/h5-9H,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyYFIGRZBXWVZRQQ-UHFFFAOYSA-N
XLogP1.60
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.60
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-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111249985
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903720
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653
1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111176536
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705607
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955898
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001907
4-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111956227
1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954758
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954086
3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111954466

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111955431) is 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(/NCc1ccc(OC)c(C)c1)NCc1ccnn1C.
What is the InChIKey of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is YFIGRZBXWVZRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-12-9-13(5-6-15(12)22-4)10-18-16(17-2)19-11-14-7-8-20-21(14)3/h5-9H,10-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 301.39 g/mol, XLogP of 1.60, 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-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111955431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).