1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine

C23H33N5O2 — CID 111262527

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(OC)c2)nc1)NCC1CCCN1CC
InChIInChI=1S/C23H33N5O2/c1-4-24-23(27-17-19-8-7-13-28(19)5-2)26-16-18-11-12-22(25-15-18)30-21-10-6-9-20(14-21)29-3/h6,9-12,14-15,19H,4-5,7-8,13,16-17H2,1-3H3,(H2,24,26,27)
InChIKeyTZDGUFFTUWIFPS-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.42
Rot. Bonds9

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111262527) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111262527
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(OC)c2)nc1)NCC1CCCN1CC
InChIInChI=1S/C23H33N5O2/c1-4-24-23(27-17-19-8-7-13-28(19)5-2)26-16-18-11-12-22(25-15-18)30-21-10-6-9-20(14-21)29-3/h6,9-12,14-15,19H,4-5,7-8,13,16-17H2,1-3H3,(H2,24,26,27)
InChIKeyTZDGUFFTUWIFPS-UHFFFAOYSA-N
XLogP3.42
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261919
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111261206
1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000487
1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000486
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764517
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111263049
4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960810
1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249833
1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627246
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111051373
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111263048

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine (CID 111262527) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Oc2cccc(OC)c2)nc1)NCC1CCCN1CC.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is TZDGUFFTUWIFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-4-24-23(27-17-19-8-7-13-28(19)5-2)26-16-18-11-12-22(25-15-18)30-21-10-6-9-20(14-21)29-3/h6,9-12,14-15,19H,4-5,7-8,13,16-17H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111262527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).