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

C20H36N4O2 — CID 111652602

IUPAC2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1COCC)NCCN(C)CCCOC
InChIInChI=1S/C20H36N4O2/c1-5-21-20(22-12-14-24(3)13-9-15-25-4)23-16-18-10-7-8-11-19(18)17-26-6-2/h7-8,10-11H,5-6,9,12-17H2,1-4H3,(H2,21,22,23)
InChIKeyLOAQHGTWNDPQIA-UHFFFAOYSA-N
MW364.53 g/mol
LogP2.25
Rot. Bonds13

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

2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (PubChem CID 111652602) has the molecular formula C20H36N4O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
PubChem CID111652602
Molecular FormulaC20H36N4O2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1COCC)NCCN(C)CCCOC
InChIInChI=1S/C20H36N4O2/c1-5-21-20(22-12-14-24(3)13-9-15-25-4)23-16-18-10-7-8-11-19(18)17-26-6-2/h7-8,10-11H,5-6,9,12-17H2,1-4H3,(H2,21,22,23)
InChIKeyLOAQHGTWNDPQIA-UHFFFAOYSA-N
XLogP2.25
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111653188
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111175303
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651159
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111265348
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111652052
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111651121
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111650344
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216497
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111651032
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111650654
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111977708
2-(4-ethoxybutyl)-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652936

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (CID 111652602) is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.
What is the SMILES notation for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The canonical SMILES for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is CCN/C(=N\Cc1ccccc1COCC)NCCN(C)CCCOC.
What is the InChIKey of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The InChIKey is LOAQHGTWNDPQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2/c1-5-21-20(22-12-14-24(3)13-9-15-25-4)23-16-18-10-7-8-11-19(18)17-26-6-2/h7-8,10-11H,5-6,9,12-17H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine has a molecular weight of 364.53 g/mol, XLogP of 2.25, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is sourced from PubChem (CID 111652602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).