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

C11H17N3O2 — CID 95911334

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
SMILESCCOc1cc(CN=C(N)N)ccc1OC
InChIInChI=1S/C11H17N3O2/c1-3-16-10-6-8(7-14-11(12)13)4-5-9(10)15-2/h4-6H,3,7H2,1-2H3,(H4,12,13,14)
InChIKeyWBSYWDKRDACQRD-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.87
Rot. Bonds5

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

2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine (PubChem CID 95911334) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
PubChem CID95911334
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
SMILESCCOc1cc(CN=C(N)N)ccc1OC
InChIInChI=1S/C11H17N3O2/c1-3-16-10-6-8(7-14-11(12)13)4-5-9(10)15-2/h4-6H,3,7H2,1-2H3,(H4,12,13,14)
InChIKeyWBSYWDKRDACQRD-UHFFFAOYSA-N
XLogP0.87
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.87
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-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 110893217
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111809136
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 111049570
N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111049569
1-(3,4-dimethylphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111809081
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111780475
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine (CID 95911334) is 2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine is CCOc1cc(CN=C(N)N)ccc1OC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine?
The InChIKey is WBSYWDKRDACQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-3-16-10-6-8(7-14-11(12)13)4-5-9(10)15-2/h4-6H,3,7H2,1-2H3,(H4,12,13,14).
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine?
2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine has a molecular weight of 223.28 g/mol, XLogP of 0.87, 5 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]guanidine is sourced from PubChem (CID 95911334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).