1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine

C23H33N3O3 — CID 109464778

IUPAC1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N\C)NCc2cc(OC)c(O)c(OC)c2)cc1
InChIInChI=1S/C23H33N3O3/c1-7-16-8-10-18(11-9-16)23(2,3)15-26-22(24-4)25-14-17-12-19(28-5)21(27)20(13-17)29-6/h8-13,27H,7,14-15H2,1-6H3,(H2,24,25,26)
InChIKeyKCOHENKLZYXJEU-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.61
Rot. Bonds8

About 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine

1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 109464778) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID109464778
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N\C)NCc2cc(OC)c(O)c(OC)c2)cc1
InChIInChI=1S/C23H33N3O3/c1-7-16-8-10-18(11-9-16)23(2,3)15-26-22(24-4)25-14-17-12-19(28-5)21(27)20(13-17)29-6/h8-13,27H,7,14-15H2,1-6H3,(H2,24,25,26)
InChIKeyKCOHENKLZYXJEU-UHFFFAOYSA-N
XLogP3.61
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.61
H-Bond Donors ≤ 53
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-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111200862
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111202606
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111203047
1-tert-butyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 110965061
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109464894
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295846
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109464975
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948122
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109464831
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109464953
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376287

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine (CID 109464778) is 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine is CCc1ccc(C(C)(C)CN/C(=N\C)NCc2cc(OC)c(O)c(OC)c2)cc1.
What is the InChIKey of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is KCOHENKLZYXJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-7-16-8-10-18(11-9-16)23(2,3)15-26-22(24-4)25-14-17-12-19(28-5)21(27)20(13-17)29-6/h8-13,27H,7,14-15H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 399.54 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 109464778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).