2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine

C23H33N3O3 — CID 111683006

IUPAC2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C23H33N3O3/c1-5-24-23(26-16-19-11-13-20(14-12-19)17-28-6-2)25-15-18(3)29-22-10-8-7-9-21(22)27-4/h7-14,18H,5-6,15-17H2,1-4H3,(H2,24,25,26)
InChIKeyDHPBITGTYSJTME-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.75
Rot. Bonds11

About 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine

2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine (PubChem CID 111683006) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine
PubChem CID111683006
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C23H33N3O3/c1-5-24-23(26-16-19-11-13-20(14-12-19)17-28-6-2)25-15-18(3)29-22-10-8-7-9-21(22)27-4/h7-14,18H,5-6,15-17H2,1-4H3,(H2,24,25,26)
InChIKeyDHPBITGTYSJTME-UHFFFAOYSA-N
XLogP3.75
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.75
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

1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683008
N-[4-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111682702
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683323
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111682923
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679898
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683345
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111683168
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111788699
2-[3-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111683195
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 109417394

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine?
The IUPAC name of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine (CID 111683006) is 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine.
What is the SMILES notation for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine?
The canonical SMILES for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(COCC)cc1)NCC(C)Oc1ccccc1OC.
What is the InChIKey of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine?
The InChIKey is DHPBITGTYSJTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-5-24-23(26-16-19-11-13-20(14-12-19)17-28-6-2)25-15-18(3)29-22-10-8-7-9-21(22)27-4/h7-14,18H,5-6,15-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine?
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine is sourced from PubChem (CID 111683006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).