1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

C25H28N4O4 — CID 111380315

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N\C)NCCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C25H28N4O4/c1-3-30-20-6-4-5-7-22(20)33-24-11-9-19(15-28-24)16-29-25(26-2)27-13-12-18-8-10-21-23(14-18)32-17-31-21/h4-11,14-15H,3,12-13,16-17H2,1-2H3,(H2,26,27,29)
InChIKeySAMREWGESFNSFU-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.91
Rot. Bonds9

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111380315) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111380315
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N\C)NCCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C25H28N4O4/c1-3-30-20-6-4-5-7-22(20)33-24-11-9-19(15-28-24)16-29-25(26-2)27-13-12-18-8-10-21-23(14-18)32-17-31-21/h4-11,14-15H,3,12-13,16-17H2,1-2H3,(H2,26,27,29)
InChIKeySAMREWGESFNSFU-UHFFFAOYSA-N
XLogP3.91
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine with MolForge

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Related Compounds

1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111152170
1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110952298
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
CID 111246333
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901120
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111844188
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111843784
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609253
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111380315) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is CCOc1ccccc1Oc1ccc(CN/C(=N\C)NCCc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is SAMREWGESFNSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-30-20-6-4-5-7-22(20)33-24-11-9-19(15-28-24)16-29-25(26-2)27-13-12-18-8-10-21-23(14-18)32-17-31-21/h4-11,14-15H,3,12-13,16-17H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 448.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111380315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).