ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate

C11H19N3O2 — CID 66132120

IUPACethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate
SMILESCCOC(=O)CNCc1cncn1C(C)C
InChIInChI=1S/C11H19N3O2/c1-4-16-11(15)7-12-5-10-6-13-8-14(10)9(2)3/h6,8-9,12H,4-5,7H2,1-3H3
InChIKeySASQSSCUOATJCV-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.12
Rot. Bonds6

About ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate

ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate (PubChem CID 66132120) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate
PubChem CID66132120
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate
SMILESCCOC(=O)CNCc1cncn1C(C)C
InChIInChI=1S/C11H19N3O2/c1-4-16-11(15)7-12-5-10-6-13-8-14(10)9(2)3/h6,8-9,12H,4-5,7H2,1-3H3
InChIKeySASQSSCUOATJCV-UHFFFAOYSA-N
XLogP1.12
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate?
The IUPAC name of ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate (CID 66132120) is ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate is CCOC(=O)CNCc1cncn1C(C)C.
What is the InChIKey of ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate?
The InChIKey is SASQSSCUOATJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-4-16-11(15)7-12-5-10-6-13-8-14(10)9(2)3/h6,8-9,12H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate?
ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate has a molecular weight of 225.29 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate is sourced from PubChem (CID 66132120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).