3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine

C22H31N3O3 — CID 111286615

IUPAC3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)Cc1ccccc1C
InChIInChI=1S/C22H31N3O3/c1-5-23-22(25(3)16-19-9-7-6-8-17(19)2)24-15-18-10-11-20(28-13-12-26)21(14-18)27-4/h6-11,14,26H,5,12-13,15-16H2,1-4H3,(H,23,24)
InChIKeyBSLUESXTXMXLLI-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.97
Rot. Bonds9

About 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine

3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine (PubChem CID 111286615) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
PubChem CID111286615
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)Cc1ccccc1C
InChIInChI=1S/C22H31N3O3/c1-5-23-22(25(3)16-19-9-7-6-8-17(19)2)24-15-18-10-11-20(28-13-12-26)21(14-18)27-4/h6-11,14,26H,5,12-13,15-16H2,1-4H3,(H,23,24)
InChIKeyBSLUESXTXMXLLI-UHFFFAOYSA-N
XLogP2.97
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
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

3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111419554
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111274673
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299611
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
CID 111367926
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
CID 111287756
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111308092
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 111368017
3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine
CID 111066693
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine
CID 111281517
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine;hydroiodide
CID 111281516
1-benzyl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 110950448
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine (CID 111286615) is 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)Cc1ccccc1C.
What is the InChIKey of 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The InChIKey is BSLUESXTXMXLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-23-22(25(3)16-19-9-7-6-8-17(19)2)24-15-18-10-11-20(28-13-12-26)21(14-18)27-4/h6-11,14,26H,5,12-13,15-16H2,1-4H3,(H,23,24).
What are the key properties of 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine has a molecular weight of 385.51 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111286615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).