ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate

C14H26N4O3 — CID 66189933

IUPACethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate
SMILESCCOC(=O)C1(NCCCN=[N+]=[N-])CCOC(C)(CC)C1
InChIInChI=1S/C14H26N4O3/c1-4-13(3)11-14(7-10-21-13,12(19)20-5-2)16-8-6-9-17-18-15/h16H,4-11H2,1-3H3
InChIKeyOTGXPUUESBYUQP-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.56
Rot. Bonds8

About ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate

ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate (PubChem CID 66189933) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate
PubChem CID66189933
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Nameethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate
SMILESCCOC(=O)C1(NCCCN=[N+]=[N-])CCOC(C)(CC)C1
InChIInChI=1S/C14H26N4O3/c1-4-13(3)11-14(7-10-21-13,12(19)20-5-2)16-8-6-9-17-18-15/h16H,4-11H2,1-3H3
InChIKeyOTGXPUUESBYUQP-UHFFFAOYSA-N
XLogP2.56
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate?
The IUPAC name of ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate (CID 66189933) is ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate.
What is the SMILES notation for ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate?
The canonical SMILES for ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate is CCOC(=O)C1(NCCCN=[N+]=[N-])CCOC(C)(CC)C1.
What is the InChIKey of ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate?
The InChIKey is OTGXPUUESBYUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-4-13(3)11-14(7-10-21-13,12(19)20-5-2)16-8-6-9-17-18-15/h16H,4-11H2,1-3H3.
What are the key properties of ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate?
ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate is sourced from PubChem (CID 66189933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).