ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate

C21H37N3O4 — CID 111660273

IUPACethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCCCCC(=O)OCC
InChIInChI=1S/C21H37N3O4/c1-6-22-20(23-13-11-9-8-10-12-19(25)27-7-2)24-15-21(5,26)18-14-16(3)28-17(18)4/h14,26H,6-13,15H2,1-5H3,(H2,22,23,24)
InChIKeyJYLIBEXRUMRLTJ-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.17
Rot. Bonds12

About ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate

ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate (PubChem CID 111660273) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate
PubChem CID111660273
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Nameethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCCCCC(=O)OCC
InChIInChI=1S/C21H37N3O4/c1-6-22-20(23-13-11-9-8-10-12-19(25)27-7-2)24-15-21(5,26)18-14-16(3)28-17(18)4/h14,26H,6-13,15H2,1-5H3,(H2,22,23,24)
InChIKeyJYLIBEXRUMRLTJ-UHFFFAOYSA-N
XLogP3.17
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-ethoxypropyl)-3-ethylguanidine
CID 111661043
1-butyl-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111661046
propan-2-yl 3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111660466
3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111660777
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
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-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111660316
ethyl 7-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]heptanoate
CID 111655692
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111660659
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111661036

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate (CID 111660273) is ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The InChIKey is JYLIBEXRUMRLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-6-22-20(23-13-11-9-8-10-12-19(25)27-7-2)24-15-21(5,26)18-14-16(3)28-17(18)4/h14,26H,6-13,15H2,1-5H3,(H2,22,23,24).
What are the key properties of ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate?
ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate has a molecular weight of 395.54 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111660273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).