2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C21H38N4O3 — CID 111660633

IUPAC2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H38N4O3/c1-7-22-20(23-13-19(15(2)3)25-8-10-27-11-9-25)24-14-21(6,26)18-12-16(4)28-17(18)5/h12,15,19,26H,7-11,13-14H2,1-6H3,(H2,22,23,24)
InChIKeyVTWSZJOCVMYLMK-UHFFFAOYSA-N
MW394.56 g/mol
LogP2.02
Rot. Bonds8

About 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111660633) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111660633
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H38N4O3/c1-7-22-20(23-13-19(15(2)3)25-8-10-27-11-9-25)24-14-21(6,26)18-12-16(4)28-17(18)5/h12,15,19,26H,7-11,13-14H2,1-6H3,(H2,22,23,24)
InChIKeyVTWSZJOCVMYLMK-UHFFFAOYSA-N
XLogP2.02
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.02
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-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111662098
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111662099
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111660875
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 109416878
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660452
propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111660466
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111662116
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
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111660896
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111660381
3-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111931725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111660633) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is VTWSZJOCVMYLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-7-22-20(23-13-19(15(2)3)25-8-10-27-11-9-25)24-14-21(6,26)18-12-16(4)28-17(18)5/h12,15,19,26H,7-11,13-14H2,1-6H3,(H2,22,23,24).
What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 394.56 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111660633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).