ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate

C14H28N2O3 — CID 114087313

IUPACethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate
SMILESCCOC(=O)COCCN1CCCN(C)CC1CC
InChIInChI=1S/C14H28N2O3/c1-4-13-11-15(3)7-6-8-16(13)9-10-18-12-14(17)19-5-2/h13H,4-12H2,1-3H3
InChIKeyHCYAAZCQZSFRJG-UHFFFAOYSA-N
MW272.39 g/mol
LogP0.98
Rot. Bonds7

About ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate

ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate (PubChem CID 114087313) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate
PubChem CID114087313
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nameethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate
SMILESCCOC(=O)COCCN1CCCN(C)CC1CC
InChIInChI=1S/C14H28N2O3/c1-4-13-11-15(3)7-6-8-16(13)9-10-18-12-14(17)19-5-2/h13H,4-12H2,1-3H3
InChIKeyHCYAAZCQZSFRJG-UHFFFAOYSA-N
XLogP0.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate (CID 114087313) is ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate is CCOC(=O)COCCN1CCCN(C)CC1CC.
What is the InChIKey of ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate?
The InChIKey is HCYAAZCQZSFRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-13-11-15(3)7-6-8-16(13)9-10-18-12-14(17)19-5-2/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate?
ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate has a molecular weight of 272.39 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethoxy]acetate is sourced from PubChem (CID 114087313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).