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

C21H29N3O4 — CID 111274047

IUPAC1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1OC)N(C)CCOc1ccccc1
InChIInChI=1S/C21H29N3O4/c1-22-21(24(2)13-14-28-17-9-7-6-8-10-17)23-15-16-11-12-18(25-3)20(27-5)19(16)26-4/h6-12H,13-15H2,1-5H3,(H,22,23)
InChIKeyPWBVXYZVCBERPF-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.80
Rot. Bonds9

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

1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111274047) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111274047
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1OC)N(C)CCOc1ccccc1
InChIInChI=1S/C21H29N3O4/c1-22-21(24(2)13-14-28-17-9-7-6-8-10-17)23-15-16-11-12-18(25-3)20(27-5)19(16)26-4/h6-12H,13-15H2,1-5H3,(H,22,23)
InChIKeyPWBVXYZVCBERPF-UHFFFAOYSA-N
XLogP2.80
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dimethyl-1-(2-phenoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111273421
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274446
3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273511
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273156
1,2-dimethyl-1-(2-phenoxyethyl)-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111273086
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273297
1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111273217
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111288418

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111274047) is 1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is C/N=C(/NCc1ccc(OC)c(OC)c1OC)N(C)CCOc1ccccc1.
What is the InChIKey of 1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is PWBVXYZVCBERPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-22-21(24(2)13-14-28-17-9-7-6-8-10-17)23-15-16-11-12-18(25-3)20(27-5)19(16)26-4/h6-12H,13-15H2,1-5H3,(H,22,23).
What are the key properties of 1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 387.48 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(2-phenoxyethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111274047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).