2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine

C19H36N4O2 — CID 111661039

IUPAC2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NCC(C)(O)c1cc(C)oc1C
InChIInChI=1S/C19H36N4O2/c1-9-20-17(21-11-18(4,5)13-23(7)8)22-12-19(6,24)16-10-14(2)25-15(16)3/h10,24H,9,11-13H2,1-8H3,(H2,20,21,22)
InChIKeyJJJNRIAMCYWDGW-UHFFFAOYSA-N
MW352.52 g/mol
LogP2.25
Rot. Bonds8

About 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine

2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine (PubChem CID 111661039) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
PubChem CID111661039
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NCC(C)(O)c1cc(C)oc1C
InChIInChI=1S/C19H36N4O2/c1-9-20-17(21-11-18(4,5)13-23(7)8)22-12-19(6,24)16-10-14(2)25-15(16)3/h10,24H,9,11-13H2,1-8H3,(H2,20,21,22)
InChIKeyJJJNRIAMCYWDGW-UHFFFAOYSA-N
XLogP2.25
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660650
2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111662111
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111660437
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660554
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111661036
1-butyl-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111661046
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111661096
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111662116
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111660826
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111660895
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111660883
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111661015

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine (CID 111661039) is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine.
What is the SMILES notation for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The canonical SMILES for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine is CCN/C(=N\CC(C)(C)CN(C)C)NCC(C)(O)c1cc(C)oc1C.
What is the InChIKey of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The InChIKey is JJJNRIAMCYWDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2/c1-9-20-17(21-11-18(4,5)13-23(7)8)22-12-19(6,24)16-10-14(2)25-15(16)3/h10,24H,9,11-13H2,1-8H3,(H2,20,21,22).
What are the key properties of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine has a molecular weight of 352.52 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine is sourced from PubChem (CID 111661039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).