propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide

C18H32IN3O4 — CID 111660466

IUPACpropan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCC(=O)OC(C)C.I
InChIInChI=1S/C18H31N3O4.HI/c1-7-19-17(20-9-8-16(22)24-12(2)3)21-11-18(6,23)15-10-13(4)25-14(15)5;/h10,12,23H,7-9,11H2,1-6H3,(H2,19,20,21);1H
InChIKeyXDERISALXRSJKO-UHFFFAOYSA-N
MW481.38 g/mol
LogP2.62
Rot. Bonds8

About propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide

propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111660466) has the molecular formula C18H32IN3O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111660466
Molecular FormulaC18H32IN3O4
Molecular Weight481.38 g/mol
Exact Mass481.14
IUPAC Namepropan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCC(=O)OC(C)C.I
InChIInChI=1S/C18H31N3O4.HI/c1-7-19-17(20-9-8-16(22)24-12(2)3)21-11-18(6,23)15-10-13(4)25-14(15)5;/h10,12,23H,7-9,11H2,1-6H3,(H2,19,20,21);1H
InChIKeyXDERISALXRSJKO-UHFFFAOYSA-N
XLogP2.62
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 52.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111660777
ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111660273
1-butyl-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111661046
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-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111661015
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111660367
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111661043
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111661036
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111660633
N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111661830
N-cyclopropyl-4-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]butanamide
CID 111662011
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111660832

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111660466) is propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCC(=O)OC(C)C.I.
What is the InChIKey of propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is XDERISALXRSJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4.HI/c1-7-19-17(20-9-8-16(22)24-12(2)3)21-11-18(6,23)15-10-13(4)25-14(15)5;/h10,12,23H,7-9,11H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111660466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).