1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine

C23H33N3O3 — CID 111404953

IUPAC1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COc2ccccc2)cc1)NCCCOCCOC
InChIInChI=1S/C23H33N3O3/c1-3-24-23(25-14-7-15-28-17-16-27-2)26-18-20-10-12-21(13-11-20)19-29-22-8-5-4-6-9-22/h4-6,8-13H,3,7,14-19H2,1-2H3,(H2,24,25,26)
InChIKeyPOFIPGQNQQEKGI-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.37
Rot. Bonds13

About 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine (PubChem CID 111404953) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
PubChem CID111404953
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COc2ccccc2)cc1)NCCCOCCOC
InChIInChI=1S/C23H33N3O3/c1-3-24-23(25-14-7-15-28-17-16-27-2)26-18-20-10-12-21(13-11-20)19-29-22-8-5-4-6-9-22/h4-6,8-13H,3,7,14-19H2,1-2H3,(H2,24,25,26)
InChIKeyPOFIPGQNQQEKGI-UHFFFAOYSA-N
XLogP3.37
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.37
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

2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949
1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110926802
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111221869
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111404069
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-phenoxypropyl)guanidine
CID 111418357
1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine
CID 110975691
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110939054
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 110939053
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
CID 111417587
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111131067
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenoxypropyl)guanidine
CID 111788822

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine (CID 111404953) is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(COc2ccccc2)cc1)NCCCOCCOC.
What is the InChIKey of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The InChIKey is POFIPGQNQQEKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-3-24-23(25-14-7-15-28-17-16-27-2)26-18-20-10-12-21(13-11-20)19-29-22-8-5-4-6-9-22/h4-6,8-13H,3,7,14-19H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111404953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).