1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

C20H27N3O3 — CID 111781846

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1cc(CN/C(=N/C)NCc2ccc(OC)cc2)ccc1OC
InChIInChI=1S/C20H27N3O3/c1-5-26-19-12-16(8-11-18(19)25-4)14-23-20(21-2)22-13-15-6-9-17(24-3)10-7-15/h6-12H,5,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyVOFTUSLKEVGMRM-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.97
Rot. Bonds8

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111781846) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111781846
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1cc(CN/C(=N/C)NCc2ccc(OC)cc2)ccc1OC
InChIInChI=1S/C20H27N3O3/c1-5-26-19-12-16(8-11-18(19)25-4)14-23-20(21-2)22-13-15-6-9-17(24-3)10-7-15/h6-12H,5,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyVOFTUSLKEVGMRM-UHFFFAOYSA-N
XLogP2.97
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.97
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

1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 111335906
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472049
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
1-[(2-ethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181265
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 109428925
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111335909
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
N-tert-butyl-2-[[N-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111786645

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (CID 111781846) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is CCOc1cc(CN/C(=N/C)NCc2ccc(OC)cc2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is VOFTUSLKEVGMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-5-26-19-12-16(8-11-18(19)25-4)14-23-20(21-2)22-13-15-6-9-17(24-3)10-7-15/h6-12H,5,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 357.45 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111781846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).