1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide

C22H30IN3O3 — CID 111270720

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)NCC1COc2ccccc2O1.I
InChIInChI=1S/C22H29N3O3.HI/c1-23-22(24-13-7-8-14-26-16-18-9-3-2-4-10-18)25-15-19-17-27-20-11-5-6-12-21(20)28-19;/h2-6,9-12,19H,7-8,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyFGFWBXXVXNUBCF-UHFFFAOYSA-N
MW511.40 g/mol
LogP3.61
Rot. Bonds9

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (PubChem CID 111270720) has the molecular formula C22H30IN3O3 and a molecular weight of 511.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
PubChem CID111270720
Molecular FormulaC22H30IN3O3
Molecular Weight511.40 g/mol
Exact Mass511.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCc1ccccc1)NCC1COc2ccccc2O1.I
InChIInChI=1S/C22H29N3O3.HI/c1-23-22(24-13-7-8-14-26-16-18-9-3-2-4-10-18)25-15-19-17-27-20-11-5-6-12-21(20)28-19;/h2-6,9-12,19H,7-8,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyFGFWBXXVXNUBCF-UHFFFAOYSA-N
XLogP3.61
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 53.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224649
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246779
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)-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
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
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)-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111271152
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111271024
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111270158
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111270616

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (CID 111270720) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is C/N=C(\NCCCCOCc1ccccc1)NCC1COc2ccccc2O1.I.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The InChIKey is FGFWBXXVXNUBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.HI/c1-23-22(24-13-7-8-14-26-16-18-9-3-2-4-10-18)25-15-19-17-27-20-11-5-6-12-21(20)28-19;/h2-6,9-12,19H,7-8,13-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide has a molecular weight of 511.40 g/mol, XLogP of 3.61, 9 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)-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111270720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).