1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine

C16H25N3O3 — CID 111224649

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCC1COc2ccccc2O1
InChIInChI=1S/C16H25N3O3/c1-3-20-10-6-9-18-16(17-2)19-11-13-12-21-14-7-4-5-8-15(14)22-13/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H2,17,18,19)
InChIKeyXIIKJKBTXQRMSY-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.42
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine (PubChem CID 111224649) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine
PubChem CID111224649
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCC1COc2ccccc2O1
InChIInChI=1S/C16H25N3O3/c1-3-20-10-6-9-18-16(17-2)19-11-13-12-21-14-7-4-5-8-15(14)22-13/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H2,17,18,19)
InChIKeyXIIKJKBTXQRMSY-UHFFFAOYSA-N
XLogP1.42
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246779
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111270720
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941406
1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
CID 111270975
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111270730
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111225000
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111271152
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111691194
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111271024
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111270616
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 111270773

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine (CID 111224649) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine is CCOCCCN/C(=N\C)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine?
The InChIKey is XIIKJKBTXQRMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-20-10-6-9-18-16(17-2)19-11-13-12-21-14-7-4-5-8-15(14)22-13/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine has a molecular weight of 307.39 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111224649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).