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

C22H31N3O3 — CID 111679898

IUPAC1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C22H31N3O3/c1-5-23-22(25-15-18-9-11-19(12-10-18)16-26-3)24-14-17(2)28-21-8-6-7-20(13-21)27-4/h6-13,17H,5,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyGROXRDVBSIIWCE-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.36
Rot. Bonds10

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

1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine (PubChem CID 111679898) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
PubChem CID111679898
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C22H31N3O3/c1-5-23-22(25-15-18-9-11-19(12-10-18)16-26-3)24-14-17(2)28-21-8-6-7-20(13-21)27-4/h6-13,17H,5,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyGROXRDVBSIIWCE-UHFFFAOYSA-N
XLogP3.36
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.36
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

4-[[[ethylamino-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111679221
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111679093
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679562
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111502014
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111502225
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111679038
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683008
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111679037
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111686060
1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111182936
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680121

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine (CID 111679898) is 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(COC)cc1)NCC(C)Oc1cccc(OC)c1.
What is the InChIKey of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine?
The InChIKey is GROXRDVBSIIWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-23-22(25-15-18-9-11-19(12-10-18)16-26-3)24-14-17(2)28-21-8-6-7-20(13-21)27-4/h6-13,17H,5,14-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine?
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine has a molecular weight of 385.51 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine is sourced from PubChem (CID 111679898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).