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

C21H29N3O5 — CID 111202214

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H29N3O5/c1-22-21(23-12-14-7-9-16(25-2)18(11-14)27-4)24-13-15-8-10-17(26-3)20(29-6)19(15)28-5/h7-11H,12-13H2,1-6H3,(H2,22,23,24)
InChIKeyJTUDFLMXZQTXQZ-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.59
Rot. Bonds9

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111202214) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111202214
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H29N3O5/c1-22-21(23-12-14-7-9-16(25-2)18(11-14)27-4)24-13-15-8-10-17(26-3)20(29-6)19(15)28-5/h7-11H,12-13H2,1-6H3,(H2,22,23,24)
InChIKeyJTUDFLMXZQTXQZ-UHFFFAOYSA-N
XLogP2.59
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111846012
2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377291
1-[(2-ethylphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111635723
1-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111175564
1-(3,4-dimethoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47008110
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111201922
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111176882
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111968551
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[(2,3-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250201
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111900434

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111202214) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCc1ccc(OC)c(OC)c1)NCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is JTUDFLMXZQTXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-22-21(23-12-14-7-9-16(25-2)18(11-14)27-4)24-13-15-8-10-17(26-3)20(29-6)19(15)28-5/h7-11H,12-13H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 403.48 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111202214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).