1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine

C21H29N3O4 — CID 111661875

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1COc2ccccc2O1
InChIInChI=1S/C21H29N3O4/c1-5-22-20(24-13-21(4,25)17-10-14(2)27-15(17)3)23-11-16-12-26-18-8-6-7-9-19(18)28-16/h6-10,16,25H,5,11-13H2,1-4H3,(H2,22,23,24)
InChIKeyYCQQGOWGBNKXBH-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.50
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine (PubChem CID 111661875) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
PubChem CID111661875
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1COc2ccccc2O1
InChIInChI=1S/C21H29N3O4/c1-5-22-20(24-13-21(4,25)17-10-14(2)27-15(17)3)23-11-16-12-26-18-8-6-7-9-19(18)28-16/h6-10,16,25H,5,11-13H2,1-4H3,(H2,22,23,24)
InChIKeyYCQQGOWGBNKXBH-UHFFFAOYSA-N
XLogP2.50
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.50
H-Bond Donors ≤ 53
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

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111660896
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111662086
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602358
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111271046
1-butyl-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111661046
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111661036
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111271049
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111660832
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660452
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580511
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111270790
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine
CID 111661851

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine (CID 111661875) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The InChIKey is YCQQGOWGBNKXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-5-22-20(24-13-21(4,25)17-10-14(2)27-15(17)3)23-11-16-12-26-18-8-6-7-9-19(18)28-16/h6-10,16,25H,5,11-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine has a molecular weight of 387.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 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-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine is sourced from PubChem (CID 111661875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).