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

C19H33N3O3 — CID 111296545

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOCC(C)C)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C19H33N3O3/c1-7-20-19(21-10-11-25-14-15(2)3)22(4)13-16-8-9-17(23-5)12-18(16)24-6/h8-9,12,15H,7,10-11,13-14H2,1-6H3,(H,20,21)
InChIKeyHIGUOEVPXBAMNR-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.77
Rot. Bonds10

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

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine (PubChem CID 111296545) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
PubChem CID111296545
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOCC(C)C)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C19H33N3O3/c1-7-20-19(21-10-11-25-14-15(2)3)22(4)13-16-8-9-17(23-5)12-18(16)24-6/h8-9,12,15H,7,10-11,13-14H2,1-6H3,(H,20,21)
InChIKeyHIGUOEVPXBAMNR-UHFFFAOYSA-N
XLogP2.77
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
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-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine
CID 111296567
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111296436
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111879123
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111297491
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111297488
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111980234
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine
CID 111297347
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111297281
N-[2-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111297400
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
CID 111514684

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine (CID 111296545) is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine is CCN/C(=N\CCOCC(C)C)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine?
The InChIKey is HIGUOEVPXBAMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-7-20-19(21-10-11-25-14-15(2)3)22(4)13-16-8-9-17(23-5)12-18(16)24-6/h8-9,12,15H,7,10-11,13-14H2,1-6H3,(H,20,21).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine has a molecular weight of 351.49 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine is sourced from PubChem (CID 111296545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).