1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide

C19H32IN3O2 — CID 111159622

IUPAC1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCC(C)(C)c1ccc2c(c1)OCCO2.I
InChIInChI=1S/C19H31N3O2.HI/c1-6-7-10-22(5)18(20-4)21-14-19(2,3)15-8-9-16-17(13-15)24-12-11-23-16;/h8-9,13H,6-7,10-12,14H2,1-5H3,(H,20,21);1H
InChIKeyAANOVXJOUZKJJM-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.66
Rot. Bonds6

About 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide

1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111159622) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111159622
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCC(C)(C)c1ccc2c(c1)OCCO2.I
InChIInChI=1S/C19H31N3O2.HI/c1-6-7-10-22(5)18(20-4)21-14-19(2,3)15-8-9-16-17(13-15)24-12-11-23-16;/h8-9,13H,6-7,10-12,14H2,1-5H3,(H,20,21);1H
InChIKeyAANOVXJOUZKJJM-UHFFFAOYSA-N
XLogP3.66
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine
CID 111159605
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158988
N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2-dimethylpropanamide
CID 113197935
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210290
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974806
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210291
1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine
CID 111158753
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235070
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]methanol
CID 115229600
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide (CID 111159622) is 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCC(C)(C)c1ccc2c(c1)OCCO2.I.
What is the InChIKey of 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is AANOVXJOUZKJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-6-7-10-22(5)18(20-4)21-14-19(2,3)15-8-9-16-17(13-15)24-12-11-23-16;/h8-9,13H,6-7,10-12,14H2,1-5H3,(H,20,21);1H.
What are the key properties of 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide?
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111159622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).