1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine

C18H31N3O3 — CID 111368037

IUPAC1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine
SMILESCCN/C(=N\CC(C)CO)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C18H31N3O3/c1-7-19-18(20-10-13(2)12-22)21(4)11-15-9-17(24-6)16(23-5)8-14(15)3/h8-9,13,22H,7,10-12H2,1-6H3,(H,19,20)
InChIKeyAGYGSWTWAXSDEP-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.04
Rot. Bonds8

About 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine (PubChem CID 111368037) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine
PubChem CID111368037
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine
SMILESCCN/C(=N\CC(C)CO)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C18H31N3O3/c1-7-19-18(20-10-13(2)12-22)21(4)11-15-9-17(24-6)16(23-5)8-14(15)3/h8-9,13,22H,7,10-12H2,1-6H3,(H,19,20)
InChIKeyAGYGSWTWAXSDEP-UHFFFAOYSA-N
XLogP2.04
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.04
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

N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111368067
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)-1-methylguanidine;hydroiodide
CID 111368106
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 111368017
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111368110
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
CID 111517909
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109392699
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide
CID 111368048
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111281515
2-[(4,5-dimethoxy-2-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 60696434
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine
CID 111503505
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide
CID 111319939
N-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 87039821

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine?
The IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine (CID 111368037) is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine is CCN/C(=N\CC(C)CO)N(C)Cc1cc(OC)c(OC)cc1C.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine?
The InChIKey is AGYGSWTWAXSDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-7-19-18(20-10-13(2)12-22)21(4)11-15-9-17(24-6)16(23-5)8-14(15)3/h8-9,13,22H,7,10-12H2,1-6H3,(H,19,20).
What are the key properties of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine?
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine has a molecular weight of 337.46 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine is sourced from PubChem (CID 111368037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).