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

C22H31N3O4 — CID 111368017

IUPAC1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C22H31N3O4/c1-7-23-22(24-13-16-8-9-19(27-4)18(26)11-16)25(3)14-17-12-21(29-6)20(28-5)10-15(17)2/h8-12,26H,7,13-14H2,1-6H3,(H,23,24)
InChIKeyWELWIVBYSVPHMM-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.32
Rot. Bonds8

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

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine (PubChem CID 111368017) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
PubChem CID111368017
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C22H31N3O4/c1-7-23-22(24-13-16-8-9-19(27-4)18(26)11-16)25(3)14-17-12-21(29-6)20(28-5)10-15(17)2/h8-12,26H,7,13-14H2,1-6H3,(H,23,24)
InChIKeyWELWIVBYSVPHMM-UHFFFAOYSA-N
XLogP3.32
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 110950448
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111368110
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286615
3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine
CID 111368037
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)-1-methylguanidine;hydroiodide
CID 111368106
N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111368067
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111419014
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
CID 111366897
N-[5-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111289103
3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111274673

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine?
The IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine (CID 111368017) is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine is CCN/C(=N\Cc1ccc(OC)c(O)c1)N(C)Cc1cc(OC)c(OC)cc1C.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine?
The InChIKey is WELWIVBYSVPHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-7-23-22(24-13-16-8-9-19(27-4)18(26)11-16)25(3)14-17-12-21(29-6)20(28-5)10-15(17)2/h8-12,26H,7,13-14H2,1-6H3,(H,23,24).
What are the key properties of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine?
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine has a molecular weight of 401.51 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111368017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).