ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate

C14H26N4O2 — CID 66117956

IUPACethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate
SMILESCCOC(=O)C(NCCN(CC)CC)c1cncn1C
InChIInChI=1S/C14H26N4O2/c1-5-18(6-2)9-8-16-13(14(19)20-7-3)12-10-15-11-17(12)4/h10-11,13,16H,5-9H2,1-4H3
InChIKeyXKWGKLSONFULJC-UHFFFAOYSA-N
MW282.39 g/mol
LogP0.96
Rot. Bonds9

About ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate

ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate (PubChem CID 66117956) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate
PubChem CID66117956
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Nameethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate
SMILESCCOC(=O)C(NCCN(CC)CC)c1cncn1C
InChIInChI=1S/C14H26N4O2/c1-5-18(6-2)9-8-16-13(14(19)20-7-3)12-10-15-11-17(12)4/h10-11,13,16H,5-9H2,1-4H3
InChIKeyXKWGKLSONFULJC-UHFFFAOYSA-N
XLogP0.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate?
The IUPAC name of ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate (CID 66117956) is ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate?
The canonical SMILES for ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate is CCOC(=O)C(NCCN(CC)CC)c1cncn1C.
What is the InChIKey of ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate?
The InChIKey is XKWGKLSONFULJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-5-18(6-2)9-8-16-13(14(19)20-7-3)12-10-15-11-17(12)4/h10-11,13,16H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate?
ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate has a molecular weight of 282.39 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(diethylamino)ethylamino]-2-(3-methylimidazol-4-yl)acetate is sourced from PubChem (CID 66117956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).