ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate

C17H26N4O6 — CID 136535442

IUPACethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate
SMILESCCOC(=O)CON=C(C(=O)NCCCOCC1CCOC1)c1ccn[nH]1
InChIInChI=1S/C17H26N4O6/c1-2-26-15(22)12-27-21-16(14-4-7-19-20-14)17(23)18-6-3-8-24-10-13-5-9-25-11-13/h4,7,13H,2-3,5-6,8-12H2,1H3,(H,18,23)(H,19,20)
InChIKeyVAGKHXCJAHMWHZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.25
Rot. Bonds12

About ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate

ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate (PubChem CID 136535442) has the molecular formula C17H26N4O6 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate
PubChem CID136535442
Molecular FormulaC17H26N4O6
Molecular Weight382.42 g/mol
Exact Mass382.19
IUPAC Nameethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate
SMILESCCOC(=O)CON=C(C(=O)NCCCOCC1CCOC1)c1ccn[nH]1
InChIInChI=1S/C17H26N4O6/c1-2-26-15(22)12-27-21-16(14-4-7-19-20-14)17(23)18-6-3-8-24-10-13-5-9-25-11-13/h4,7,13H,2-3,5-6,8-12H2,1H3,(H,18,23)(H,19,20)
InChIKeyVAGKHXCJAHMWHZ-UHFFFAOYSA-N
XLogP0.25
TPSA124.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]pentanamide;hydrochloride
CID 119800069
ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate
CID 111644660
3-amino-2-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]butanamide;hydrochloride
CID 120501461
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647738
3-amino-N-[3-(oxolan-3-ylmethoxy)propyl]benzamide;hydrochloride
CID 119800059
4-(dimethylamino)-N-[3-[[(3R)-oxolan-3-yl]methoxy]propyl]benzamide
CID 95635259
1-(2-ethoxyethyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645564
ethyl 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]acetate
CID 103603734
3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111645569
N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide
CID 111647066
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111645686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
The IUPAC name of ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate (CID 136535442) is ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate.
What is the SMILES notation for ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
The canonical SMILES for ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate is CCOC(=O)CON=C(C(=O)NCCCOCC1CCOC1)c1ccn[nH]1.
What is the InChIKey of ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
The InChIKey is VAGKHXCJAHMWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O6/c1-2-26-15(22)12-27-21-16(14-4-7-19-20-14)17(23)18-6-3-8-24-10-13-5-9-25-11-13/h4,7,13H,2-3,5-6,8-12H2,1H3,(H,18,23)(H,19,20).
What are the key properties of ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate?
ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate has a molecular weight of 382.42 g/mol, XLogP of 0.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-oxo-2-[3-(oxolan-3-ylmethoxy)propylamino]-1-(1H-pyrazol-5-yl)ethylidene]amino]oxyacetate is sourced from PubChem (CID 136535442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).