1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide

C21H26IN3O3 — CID 111837416

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1COc2ccccc2O1)NCC1CCOc2ccccc21.I
InChIInChI=1S/C21H25N3O3.HI/c1-22-21(23-12-15-10-11-25-18-7-3-2-6-17(15)18)24-13-16-14-26-19-8-4-5-9-20(19)27-16;/h2-9,15-16H,10-14H2,1H3,(H2,22,23,24);1H
InChIKeyMXFXPJXKHPTGDE-UHFFFAOYSA-N
MW495.36 g/mol
LogP3.18
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111837416) has the molecular formula C21H26IN3O3 and a molecular weight of 495.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID111837416
Molecular FormulaC21H26IN3O3
Molecular Weight495.36 g/mol
Exact Mass495.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1COc2ccccc2O1)NCC1CCOc2ccccc21.I
InChIInChI=1S/C21H25N3O3.HI/c1-22-21(23-12-15-10-11-25-18-7-3-2-6-17(15)18)24-13-16-14-26-19-8-4-5-9-20(19)27-16;/h2-9,15-16H,10-14H2,1H3,(H2,22,23,24);1H
InChIKeyMXFXPJXKHPTGDE-UHFFFAOYSA-N
XLogP3.18
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472093
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547360
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111270158
1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine
CID 111835461
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111835514
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124711
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941406
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111270730
4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111270651
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)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224649

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide (CID 111837416) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCC1COc2ccccc2O1)NCC1CCOc2ccccc21.I.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is MXFXPJXKHPTGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.HI/c1-22-21(23-12-15-10-11-25-18-7-3-2-6-17(15)18)24-13-16-14-26-19-8-4-5-9-20(19)27-16;/h2-9,15-16H,10-14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 495.36 g/mol, XLogP of 3.18, 4 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-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111837416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).