3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine

C21H29N3O3 — CID 111363625

IUPAC3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCc1cccc(O)c1)N(C)CCOc1ccc(OC)cc1
InChIInChI=1S/C21H29N3O3/c1-4-22-21(23-13-12-17-6-5-7-18(25)16-17)24(2)14-15-27-20-10-8-19(26-3)9-11-20/h5-11,16,25H,4,12-15H2,1-3H3,(H,22,23)
InChIKeyVDQJTLCRNWIXIC-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.92
Rot. Bonds9

About 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine

3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine (PubChem CID 111363625) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine
PubChem CID111363625
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCc1cccc(O)c1)N(C)CCOc1ccc(OC)cc1
InChIInChI=1S/C21H29N3O3/c1-4-22-21(23-13-12-17-6-5-7-18(25)16-17)24(2)14-15-27-20-10-8-19(26-3)9-11-20/h5-11,16,25H,4,12-15H2,1-3H3,(H,22,23)
InChIKeyVDQJTLCRNWIXIC-UHFFFAOYSA-N
XLogP2.92
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.92
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

3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273766
1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111158316
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111981844
3-ethyl-2-[2-(3-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497259
N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide
CID 111273291
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169385
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine
CID 111367931
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111308606

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine (CID 111363625) is 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine is CCN/C(=N\CCc1cccc(O)c1)N(C)CCOc1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine?
The InChIKey is VDQJTLCRNWIXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-22-21(23-13-12-17-6-5-7-18(25)16-17)24(2)14-15-27-20-10-8-19(26-3)9-11-20/h5-11,16,25H,4,12-15H2,1-3H3,(H,22,23).
What are the key properties of 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine?
3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine has a molecular weight of 371.48 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine is sourced from PubChem (CID 111363625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).