1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

C17H25N5O — CID 111388562

IUPAC1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCc1cnn(C)c1
InChIInChI=1S/C17H25N5O/c1-13-5-6-16(23-4)15(9-13)7-8-19-17(18-2)20-10-14-11-21-22(3)12-14/h5-6,9,11-12H,7-8,10H2,1-4H3,(H2,18,19,20)
InChIKeyBANZHYMSODXYDU-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.64
Rot. Bonds6

About 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111388562) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111388562
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCc1cnn(C)c1
InChIInChI=1S/C17H25N5O/c1-13-5-6-16(23-4)15(9-13)7-8-19-17(18-2)20-10-14-11-21-22(3)12-14/h5-6,9,11-12H,7-8,10H2,1-4H3,(H2,18,19,20)
InChIKeyBANZHYMSODXYDU-UHFFFAOYSA-N
XLogP1.64
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.64
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-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967833
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111388347
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111389332
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368350
methyl 4-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162367
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111218187
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134986
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111389002
4-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111389661
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111389091
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360792
1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine
CID 111389574

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111388562) is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCCc1cc(C)ccc1OC)NCc1cnn(C)c1.
What is the InChIKey of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is BANZHYMSODXYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-13-5-6-16(23-4)15(9-13)7-8-19-17(18-2)20-10-14-11-21-22(3)12-14/h5-6,9,11-12H,7-8,10H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 315.42 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111388562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).