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

C18H31N3O3 — CID 111879123

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCOCC(C)C
InChIInChI=1S/C18H31N3O3/c1-6-19-18(20-9-10-24-13-14(2)3)21-12-15-7-8-16(22-4)11-17(15)23-5/h7-8,11,14H,6,9-10,12-13H2,1-5H3,(H2,19,20,21)
InChIKeyHRNRGKBEJUDGJK-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.43
Rot. Bonds10

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

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine (PubChem CID 111879123) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
PubChem CID111879123
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCOCC(C)C
InChIInChI=1S/C18H31N3O3/c1-6-19-18(20-9-10-24-13-14(2)3)21-12-15-7-8-16(22-4)11-17(15)23-5/h7-8,11,14H,6,9-10,12-13H2,1-5H3,(H2,19,20,21)
InChIKeyHRNRGKBEJUDGJK-UHFFFAOYSA-N
XLogP2.43
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-butoxyethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878602
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671372
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246633
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111879914
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111296545
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111878374
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111878311
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111360727
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111879925
1-(2-tert-butylsulfonylethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111573368
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609205

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine (CID 111879123) is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1OC)NCCOCC(C)C.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
The InChIKey is HRNRGKBEJUDGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-6-19-18(20-9-10-24-13-14(2)3)21-12-15-7-8-16(22-4)11-17(15)23-5/h7-8,11,14H,6,9-10,12-13H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine?
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine has a molecular weight of 337.46 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine is sourced from PubChem (CID 111879123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).