[3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate

C16H29N3O7 — CID 172940400

IUPAC[3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate
SMILESC/C=N/OCC(=O)CCCOC(COC(=O)NCC)COC(=O)NCC
InChIInChI=1S/C16H29N3O7/c1-4-17-15(21)24-11-14(12-25-16(22)18-5-2)23-9-7-8-13(20)10-26-19-6-3/h6,14H,4-5,7-12H2,1-3H3,(H,17,21)(H,18,22)/b19-6+
InChIKeyJYAIQVBJVGNMOG-KPSZGOFPSA-N
MW375.42 g/mol
LogP1.24
Rot. Bonds14

About [3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate

[3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate (PubChem CID 172940400) has the molecular formula C16H29N3O7 and a molecular weight of 375.42 g/mol. Its IUPAC name is [3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate.

Molecular Properties

Compound Name[3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate
PubChem CID172940400
Molecular FormulaC16H29N3O7
Molecular Weight375.42 g/mol
Exact Mass375.20
IUPAC Name[3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate
SMILESC/C=N/OCC(=O)CCCOC(COC(=O)NCC)COC(=O)NCC
InChIInChI=1S/C16H29N3O7/c1-4-17-15(21)24-11-14(12-25-16(22)18-5-2)23-9-7-8-13(20)10-26-19-6-3/h6,14H,4-5,7-12H2,1-3H3,(H,17,21)(H,18,22)/b19-6+
InChIKeyJYAIQVBJVGNMOG-KPSZGOFPSA-N
XLogP1.24
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.24
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-(5-aminooxy-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;carbanide;vanadium
CID 163544048
[2-(5-aminooxy-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate
CID 163544049
[3-(ethylcarbamoyloxy)-2-[5-(ethylideneamino)oxy-4-oxopentoxy]propyl] N-ethylcarbamate
CID 163930713

Frequently Asked Questions

What is the IUPAC name of [3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate?
The IUPAC name of [3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate (CID 172940400) is [3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate.
What is the SMILES notation for [3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate?
The canonical SMILES for [3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate is C/C=N/OCC(=O)CCCOC(COC(=O)NCC)COC(=O)NCC.
What is the InChIKey of [3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate?
The InChIKey is JYAIQVBJVGNMOG-KPSZGOFPSA-N. The full InChI is InChI=1S/C16H29N3O7/c1-4-17-15(21)24-11-14(12-25-16(22)18-5-2)23-9-7-8-13(20)10-26-19-6-3/h6,14H,4-5,7-12H2,1-3H3,(H,17,21)(H,18,22)/b19-6+.
What are the key properties of [3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate?
[3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate has a molecular weight of 375.42 g/mol, XLogP of 1.24, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylcarbamoyloxy)-2-[5-[(E)-ethylideneamino]oxy-4-oxopentoxy]propyl] N-ethylcarbamate is sourced from PubChem (CID 172940400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).