1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

C22H31N3O3 — CID 109460858

IUPAC1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESCCOCc1ccccc1CN/C(=N\C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H31N3O3/c1-4-27-17-19-10-6-5-9-18(19)16-24-22(23-2)25-20-11-7-12-21(15-20)28-14-8-13-26-3/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H2,23,24,25)
InChIKeyBHZZSOWHEZERNS-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.83
Rot. Bonds11

About 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (PubChem CID 109460858) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
PubChem CID109460858
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESCCOCc1ccccc1CN/C(=N\C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H31N3O3/c1-4-27-17-19-10-6-5-9-18(19)16-24-22(23-2)25-20-11-7-12-21(15-20)28-14-8-13-26-3/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H2,23,24,25)
InChIKeyBHZZSOWHEZERNS-UHFFFAOYSA-N
XLogP3.83
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.83
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-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460797
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460445
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109461765
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 109459965
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461157
1-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461702
1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460733
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462449
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461213

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (CID 109460858) is 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is CCOCc1ccccc1CN/C(=N\C)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The InChIKey is BHZZSOWHEZERNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-27-17-19-10-6-5-9-18(19)16-24-22(23-2)25-20-11-7-12-21(15-20)28-14-8-13-26-3/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine has a molecular weight of 385.51 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is sourced from PubChem (CID 109460858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).