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

C22H31N3O3 — CID 111683008

IUPAC1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C22H31N3O3/c1-5-23-22(25-15-18-9-8-10-19(13-18)16-26-3)24-14-17(2)28-21-12-7-6-11-20(21)27-4/h6-13,17H,5,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyZTNDNPJQGHZGNW-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.36
Rot. Bonds10

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

1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine (PubChem CID 111683008) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine
PubChem CID111683008
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C22H31N3O3/c1-5-23-22(25-15-18-9-8-10-19(13-18)16-26-3)24-14-17(2)28-21-12-7-6-11-20(21)27-4/h6-13,17H,5,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyZTNDNPJQGHZGNW-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

2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683006
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111682923
2-[3-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111683195
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683323
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216704
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
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111683168
N-[4-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111682702
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111683576
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111865886

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine (CID 111683008) is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine is CCN/C(=N\Cc1cccc(COC)c1)NCC(C)Oc1ccccc1OC.
What is the InChIKey of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine?
The InChIKey is ZTNDNPJQGHZGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-23-22(25-15-18-9-8-10-19(13-18)16-26-3)24-14-17(2)28-21-12-7-6-11-20(21)27-4/h6-13,17H,5,14-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine?
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-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-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine is sourced from PubChem (CID 111683008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).