1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine

C23H23FN4O3 — CID 111846337

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23FN4O3/c1-2-26-23(28-13-17-6-8-21-22(11-17)30-15-29-21)27-12-16-5-7-20(19(24)10-16)31-18-4-3-9-25-14-18/h3-11,14H,2,12-13,15H2,1H3,(H2,26,27,28)
InChIKeyLROVZSILMORPDQ-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.00
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine (PubChem CID 111846337) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
PubChem CID111846337
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23FN4O3/c1-2-26-23(28-13-17-6-8-21-22(11-17)30-15-29-21)27-12-16-5-7-20(19(24)10-16)31-18-4-3-9-25-14-18/h3-11,14H,2,12-13,15H2,1H3,(H2,26,27,28)
InChIKeyLROVZSILMORPDQ-UHFFFAOYSA-N
XLogP4.00
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.00
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-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111202249
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111868064
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184
1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407795
1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713223
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111531332
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111844829
1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111844658
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111844144
1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111845156
1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111845668
methyl 5-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111843371

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine (CID 111846337) is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine?
The InChIKey is LROVZSILMORPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-2-26-23(28-13-17-6-8-21-22(11-17)30-15-29-21)27-12-16-5-7-20(19(24)10-16)31-18-4-3-9-25-14-18/h3-11,14H,2,12-13,15H2,1H3,(H2,26,27,28).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine has a molecular weight of 422.46 g/mol, XLogP of 4.00, 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)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine is sourced from PubChem (CID 111846337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).