2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one

C8H13N3O — CID 89206957

IUPAC2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one
SMILESC=C1N=C(C(C)N)N(CC)C1=O
InChIInChI=1S/C8H13N3O/c1-4-11-7(5(2)9)10-6(3)8(11)12/h5H,3-4,9H2,1-2H3
InChIKeyVKWSRPMOBBIFKZ-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.11
Rot. Bonds2

About 2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one

2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one (PubChem CID 89206957) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one
PubChem CID89206957
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one
SMILESC=C1N=C(C(C)N)N(CC)C1=O
InChIInChI=1S/C8H13N3O/c1-4-11-7(5(2)9)10-6(3)8(11)12/h5H,3-4,9H2,1-2H3
InChIKeyVKWSRPMOBBIFKZ-UHFFFAOYSA-N
XLogP0.11
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one?
The IUPAC name of 2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one (CID 89206957) is 2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one?
The canonical SMILES for 2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one is C=C1N=C(C(C)N)N(CC)C1=O.
What is the InChIKey of 2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one?
The InChIKey is VKWSRPMOBBIFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-4-11-7(5(2)9)10-6(3)8(11)12/h5H,3-4,9H2,1-2H3.
What are the key properties of 2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one?
2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one has a molecular weight of 167.21 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-3-ethyl-5-methylideneimidazol-4-one is sourced from PubChem (CID 89206957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).