2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide

C17H30N4O3 — CID 111662111

IUPAC2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)NCC(C)(O)c1cc(C)oc1C
InChIInChI=1S/C17H30N4O3/c1-6-8-19-15(22)10-20-16(18-7-2)21-11-17(5,23)14-9-12(3)24-13(14)4/h9,23H,6-8,10-11H2,1-5H3,(H,19,22)(H2,18,20,21)
InChIKeyZSBKWFWUPNYSQT-UHFFFAOYSA-N
MW338.45 g/mol
LogP1.19
Rot. Bonds8

About 2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide

2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide (PubChem CID 111662111) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide
PubChem CID111662111
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)NCC(C)(O)c1cc(C)oc1C
InChIInChI=1S/C17H30N4O3/c1-6-8-19-15(22)10-20-16(18-7-2)21-11-17(5,23)14-9-12(3)24-13(14)4/h9,23H,6-8,10-11H2,1-5H3,(H,19,22)(H2,18,20,21)
InChIKeyZSBKWFWUPNYSQT-UHFFFAOYSA-N
XLogP1.19
TPSA98.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.19
H-Bond Donors ≤ 54
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

3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111660777
2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111662138
N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111660374
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111661039
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111660437
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-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111660429
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-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111660826
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]acetamide
CID 111478975
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111660883

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The IUPAC name of 2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide (CID 111662111) is 2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The canonical SMILES for 2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide is CCCNC(=O)C/N=C(\NCC)NCC(C)(O)c1cc(C)oc1C.
What is the InChIKey of 2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The InChIKey is ZSBKWFWUPNYSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-6-8-19-15(22)10-20-16(18-7-2)21-11-17(5,23)14-9-12(3)24-13(14)4/h9,23H,6-8,10-11H2,1-5H3,(H,19,22)(H2,18,20,21).
What are the key properties of 2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide?
2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide has a molecular weight of 338.45 g/mol, XLogP of 1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide is sourced from PubChem (CID 111662111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).