2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate

C14H26N2O5 — CID 54029858

IUPAC2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate
SMILES[H]/N=C(/COC(=O)N(CC)CC)CC(=O)OCCOCCC
InChIInChI=1S/C14H26N2O5/c1-4-7-19-8-9-20-13(17)10-12(15)11-21-14(18)16(5-2)6-3/h15H,4-11H2,1-3H3/b15-12+
InChIKeyLEURUICOQWVDFH-NTCAYCPXSA-N
MW302.37 g/mol
LogP1.84
Rot. Bonds11

About 2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate

2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate (PubChem CID 54029858) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate.

Molecular Properties

Compound Name2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate
PubChem CID54029858
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate
SMILES[H]/N=C(/COC(=O)N(CC)CC)CC(=O)OCCOCCC
InChIInChI=1S/C14H26N2O5/c1-4-7-19-8-9-20-13(17)10-12(15)11-21-14(18)16(5-2)6-3/h15H,4-11H2,1-3H3/b15-12+
InChIKeyLEURUICOQWVDFH-NTCAYCPXSA-N
XLogP1.84
TPSA88.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxyethyl 3-imino-4-(methylcarbamoyloxy)butanoate
CID 53718041
(4-Ethoxy-2-imino-4-oxobutyl) 4-methylpiperazine-1-carboxylate
CID 53744568
2-Propoxyethyl 3-imino-4-(methylcarbamoyloxy)butanoate
CID 53844522
(4-Ethoxy-2-imino-4-oxobutyl) piperidine-1-carboxylate
CID 53857050
Ethyl 3-imino-4-(propylcarbamoyloxy)butanoate
CID 53864850
Ethyl 4-(ethylcarbamoyloxy)-3-iminobutanoate
CID 54232025
(4-Ethoxy-2-imino-4-oxobutyl) morpholine-4-carboxylate
CID 54340158
2-Propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate
CID 54482922
Ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate
CID 54522706

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate?
The IUPAC name of 2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate (CID 54029858) is 2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate.
What is the SMILES notation for 2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate?
The canonical SMILES for 2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate is [H]/N=C(/COC(=O)N(CC)CC)CC(=O)OCCOCCC.
What is the InChIKey of 2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate?
The InChIKey is LEURUICOQWVDFH-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-4-7-19-8-9-20-13(17)10-12(15)11-21-14(18)16(5-2)6-3/h15H,4-11H2,1-3H3/b15-12+.
What are the key properties of 2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate?
2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate has a molecular weight of 302.37 g/mol, XLogP of 1.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate is sourced from PubChem (CID 54029858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).