2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine

C20H27N3O2 — CID 111809094

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCCOc1cc(C/N=C(\N)Nc2cccc(C(C)C)c2)ccc1OC
InChIInChI=1S/C20H27N3O2/c1-5-25-19-11-15(9-10-18(19)24-4)13-22-20(21)23-17-8-6-7-16(12-17)14(2)3/h6-12,14H,5,13H2,1-4H3,(H3,21,22,23)
InChIKeyNLUOLVWBHNXIIK-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.14
Rot. Bonds7

About 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine

2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111809094) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111809094
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCCOc1cc(C/N=C(\N)Nc2cccc(C(C)C)c2)ccc1OC
InChIInChI=1S/C20H27N3O2/c1-5-25-19-11-15(9-10-18(19)24-4)13-22-20(21)23-17-8-6-7-16(12-17)14(2)3/h6-12,14H,5,13H2,1-4H3,(H3,21,22,23)
InChIKeyNLUOLVWBHNXIIK-UHFFFAOYSA-N
XLogP4.14
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
1-(3,4-dimethylphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111809081
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111800494
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111809136
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111051805
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
1-(3-chloro-4-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804265
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111098950
1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804462

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111809094) is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine is CCOc1cc(C/N=C(\N)Nc2cccc(C(C)C)c2)ccc1OC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is NLUOLVWBHNXIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-5-25-19-11-15(9-10-18(19)24-4)13-22-20(21)23-17-8-6-7-16(12-17)14(2)3/h6-12,14H,5,13H2,1-4H3,(H3,21,22,23).
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 341.46 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111809094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).