1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

C19H21F3N4O3 — CID 111270187

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccnc(OCC(F)(F)F)c1)NCC1COc2ccccc2O1
InChIInChI=1S/C19H21F3N4O3/c1-23-18(26-10-14-11-27-15-4-2-3-5-16(15)29-14)25-9-13-6-7-24-17(8-13)28-12-19(20,21)22/h2-8,14H,9-12H2,1H3,(H2,23,25,26)
InChIKeySJYPMKBZEXWJBW-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.53
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111270187) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID111270187
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccnc(OCC(F)(F)F)c1)NCC1COc2ccccc2O1
InChIInChI=1S/C19H21F3N4O3/c1-23-18(26-10-14-11-27-15-4-2-3-5-16(15)29-14)25-9-13-6-7-24-17(8-13)28-12-19(20,21)22/h2-8,14H,9-12H2,1H3,(H2,23,25,26)
InChIKeySJYPMKBZEXWJBW-UHFFFAOYSA-N
XLogP2.53
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.53
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111950446
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
CID 111764757
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111270043
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111131707
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111340007
N-tert-butyl-2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]acetamide
CID 111384517
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111949780
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111271067
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 110973217
tert-butyl N-[2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885332
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111271066
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111270358

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 111270187) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is C/N=C(\NCc1ccnc(OCC(F)(F)F)c1)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is SJYPMKBZEXWJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-23-18(26-10-14-11-27-15-4-2-3-5-16(15)29-14)25-9-13-6-7-24-17(8-13)28-12-19(20,21)22/h2-8,14H,9-12H2,1H3,(H2,23,25,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 410.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111270187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).