1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine

C21H29N3O2 — CID 111250615

IUPAC1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccccc1COCC
InChIInChI=1S/C21H29N3O2/c1-4-22-21(23-14-17-9-8-12-20(13-17)25-3)24-15-18-10-6-7-11-19(18)16-26-5-2/h6-13H,4-5,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyIINGRHKBSKLNNA-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.49
Rot. Bonds9

About 1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine

1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111250615) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111250615
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccccc1COCC
InChIInChI=1S/C21H29N3O2/c1-4-22-21(23-14-17-9-8-12-20(13-17)25-3)24-15-18-10-6-7-11-19(18)16-26-5-2/h6-13H,4-5,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyIINGRHKBSKLNNA-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.49
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

1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249341
1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111794617
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878964
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111846256
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111249924
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216704
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine (CID 111250615) is 1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCc1ccccc1COCC.
What is the InChIKey of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is IINGRHKBSKLNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-4-22-21(23-14-17-9-8-12-20(13-17)25-3)24-15-18-10-6-7-11-19(18)16-26-5-2/h6-13H,4-5,14-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 355.48 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111250615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).