1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C13H21N3O3 — CID 110893051

IUPAC1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NC)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C13H21N3O3/c1-14-13(15-2)16-8-9-6-11(18-4)12(19-5)7-10(9)17-3/h6-7H,8H2,1-5H3,(H2,14,15,16)
InChIKeyCAKAOJMEQCFPFO-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.01
Rot. Bonds5

About 1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 110893051) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID110893051
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NC)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C13H21N3O3/c1-14-13(15-2)16-8-9-6-11(18-4)12(19-5)7-10(9)17-3/h6-7H,8H2,1-5H3,(H2,14,15,16)
InChIKeyCAKAOJMEQCFPFO-UHFFFAOYSA-N
XLogP1.01
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.01
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-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 110930286
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110930285
2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111345096
1-(2-ethoxyethyl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368190
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111609965
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626982
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111247024
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111249198
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368181
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111691178

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 110893051) is 1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NC)NCc1cc(OC)c(OC)cc1OC.
What is the InChIKey of 1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is CAKAOJMEQCFPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-14-13(15-2)16-8-9-6-11(18-4)12(19-5)7-10(9)17-3/h6-7H,8H2,1-5H3,(H2,14,15,16).
What are the key properties of 1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 267.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 110893051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).