2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine

C19H33N3O3 — CID 111709947

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(OC)C(C)(C)C
InChIInChI=1S/C19H33N3O3/c1-8-20-18(22-13-17(25-7)19(2,3)4)21-12-14-9-10-15(23-5)16(11-14)24-6/h9-11,17H,8,12-13H2,1-7H3,(H2,20,21,22)
InChIKeyLDFWHLUCANPEOP-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.82
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine (PubChem CID 111709947) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
PubChem CID111709947
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(OC)C(C)(C)C
InChIInChI=1S/C19H33N3O3/c1-8-20-18(22-13-17(25-7)19(2,3)4)21-12-14-9-10-15(23-5)16(11-14)24-6/h9-11,17H,8,12-13H2,1-7H3,(H2,20,21,22)
InChIKeyLDFWHLUCANPEOP-UHFFFAOYSA-N
XLogP2.82
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.82
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-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709945
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine
CID 111201060
methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111201737
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111711214
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111202469
2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 91642147
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111710218
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethylguanidine;hydroiodide
CID 111202371

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine (CID 111709947) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(OC)C(C)(C)C.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
The InChIKey is LDFWHLUCANPEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-8-20-18(22-13-17(25-7)19(2,3)4)21-12-14-9-10-15(23-5)16(11-14)24-6/h9-11,17H,8,12-13H2,1-7H3,(H2,20,21,22).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine has a molecular weight of 351.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine is sourced from PubChem (CID 111709947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).