2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C21H33N5O — CID 111953273

IUPAC2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OCCC(C)C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C21H33N5O/c1-15(2)11-12-27-20-10-8-7-9-18(20)13-23-21(22-5)24-14-19-16(3)25-26(6)17(19)4/h7-10,15H,11-14H2,1-6H3,(H2,22,23,24)
InChIKeySJSQYDLEENXMAL-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.33
Rot. Bonds8

About 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111953273) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111953273
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OCCC(C)C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C21H33N5O/c1-15(2)11-12-27-20-10-8-7-9-18(20)13-23-21(22-5)24-14-19-16(3)25-26(6)17(19)4/h7-10,15H,11-14H2,1-6H3,(H2,22,23,24)
InChIKeySJSQYDLEENXMAL-UHFFFAOYSA-N
XLogP3.33
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.33
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-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951618
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951616
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111783617
2-methyl-1-(naphthalen-1-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952835
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950707
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953114
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951259
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952452
1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111222465
2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951858
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111953273) is 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1ccccc1OCCC(C)C)NCc1c(C)nn(C)c1C.
What is the InChIKey of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is SJSQYDLEENXMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-15(2)11-12-27-20-10-8-7-9-18(20)13-23-21(22-5)24-14-19-16(3)25-26(6)17(19)4/h7-10,15H,11-14H2,1-6H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111953273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).