1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C23H24N4O3 — CID 111845073

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(OCc2ccccn2)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N4O3/c1-24-23(27-14-18-8-9-21-22(12-18)30-16-29-21)26-13-17-5-4-7-20(11-17)28-15-19-6-2-3-10-25-19/h2-12H,13-16H2,1H3,(H2,24,26,27)
InChIKeyCNIZYBOKFIOBQY-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.25
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111845073) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111845073
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(OCc2ccccn2)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N4O3/c1-24-23(27-14-18-8-9-21-22(12-18)30-16-29-21)26-13-17-5-4-7-20(11-17)28-15-19-6-2-3-10-25-19/h2-12H,13-16H2,1H3,(H2,24,26,27)
InChIKeyCNIZYBOKFIOBQY-UHFFFAOYSA-N
XLogP3.25
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.25
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

1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111131700
1,2-dimethyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110893221
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111845933
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111251174
1-(3-methoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973114
1-tert-butyl-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110964128
1-(3-ethoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111222251
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111844240
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111603543
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193848
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111398093
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251506

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111845073) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(OCc2ccccn2)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is CNIZYBOKFIOBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-24-23(27-14-18-8-9-21-22(12-18)30-16-29-21)26-13-17-5-4-7-20(11-17)28-15-19-6-2-3-10-25-19/h2-12H,13-16H2,1H3,(H2,24,26,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 404.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111845073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).